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Chemical ID: 5942531

CCCCCNC(=O)c1cccc(c1)NC2c3ccccc3C(=O)N2Cc4ccc(cc4)F

Chemical ID:

5942531

Name [?]:

3-[2-[(4-fluorophenyl)methyl]-3-oxo-isoindolin-1-yl]amino-N-pentyl-benzamide

SMILES [?]:

CCCCCNC(=O)c1cccc(c1)NC2c3ccccc3C(=O)N2Cc4ccc(cc4)F

InChi [?]:

InChI=1/C27H28FN3O2/c1-2-3-6-16-29-26(32)20-8-7-9-22(17-20)30-25-23-10-4-5-11-24(23)27(33)31(25)18-19-12-14-21(28)15-13-19/h4-5,7-15,17,25,30H,2-3,6,16,18H2,1H3,(H,29,32)

InChi Info:

AuxInfo=1/1/N:1,2,3,19,20,4,11,10,12,18,21,28,32,29,31,5,14,26,27,9,30,13,17,22,16,7,23,33,6,15,25,8,24/E:(12,13)(14,15)/rA:33cCCCCCNCOCCCCCCNCCCCCCCCONCCCCCCCF/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s13;s15;s16;s17;d18;s19;d20;d17s21;s22;d23;s16s23;s25;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈FN₃O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	13.5623
Area:	703.399
Solvation:	-4.02264
Coulombic:	-58.2235

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	445.529
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	6.15
LogP (Chemaxon):	5.12

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value