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Chemical ID: 5998882

CC(c1ccccc1)NC(=O)CN2CN(C3(C2=O)CCN(CC3)C(=O)c4cccc(c4)F)c5ccccc5

Chemical ID:

5998882

Name [?]:

2-[8-(3-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl]-N-(1-phenylethyl)acetamide

SMILES [?]:

CC(c1ccccc1)NC(=O)CN2CN(C3(C2=O)CCN(CC3)C(=O)c4cccc(c4)F)c5ccccc5

InChi [?]:

InChI=1/C30H31FN4O3/c1-22(23-9-4-2-5-10-23)32-27(36)20-34-21-35(26-13-6-3-7-14-26)30(29(34)38)15-17-33(18-16-30)28(37)24-11-8-12-25(31)19-24/h2-14,19,22H,15-18,20-21H2,1H3,(H,32,36)

InChi Info:

AuxInfo=1/1/N:1,6,36,5,7,35,37,28,4,8,27,29,34,38,19,23,20,22,31,12,14,2,3,26,30,33,10,24,17,16,32,9,21,13,15,11,25,18/E:(4,5)(6,7)(9,10)(13,14)(15,16)(17,18)/rA:38cCCCCCCCCNCOCNCNCCOCCNCCCOCCCCCCFCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s10;s12;s13;s14;s15;s13s16;d17;s16;s19;s20;s21;s16s22;s21;d24;s24;s26;d27;s28;d29;d26s30;s30;s15;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₁FN₄O₃
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	2

ZAP Information [?]

Total:	13.1135
Area:	741.257
Solvation:	-5.41794
Coulombic:	-68.6199

Bond Count [?]

All:	42
Single:	30
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	514.591
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.7
LogP (Chemaxon):	3.92

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value