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Chemical ID: 6572247

c1cc(ccc1NC(=O)CN2CCCN(CC2)CC(=O)Nc3ccc(cc3)F)F

Chemical ID:

6572247

Name [?]:

N-(4-fluorophenyl)-2-[4-[(4-fluorophenyl)carbamoylmethyl]-1,4-diazepan-1-yl]-acetamide

SMILES [?]:

c1cc(ccc1NC(=O)CN2CCCN(CC2)CC(=O)Nc3ccc(cc3)F)F

InChi [?]:

InChI=1/C21H24F2N4O2/c22-16-2-6-18(7-3-16)24-20(28)14-26-10-1-11-27(13-12-26)15-21(29)25-19-8-4-17(23)5-9-19/h2-9H,1,10-15H2,(H,24,28)(H,25,29)

InChi Info:

AuxInfo=1/1/N:13,2,4,24,26,1,5,23,27,12,14,17,16,10,18,3,25,6,22,8,19,29,28,7,21,11,15,9,20/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/gE:(1,2)/rA:29cCCCCCCNCOCNCCCNCCCCONCCCCCCFF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;s13;s14;s15;s11s16;s15;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄F₂N₄O₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	2

ZAP Information [?]

Total:	8.96792
Area:	611.237
Solvation:	-6.313
Coulombic:	-56.8886

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	402.438
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	1.86
LogP (Chemaxon):	2.45

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

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Chemical Mix	Source	External ID	Descriptor	Value