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Chemical ID: 5876615

CCC(c1nc2ccccc2c(=O)n1c3ccc(c(c3)Cl)F)N(CC)C(=O)COCc4ccccc4

Chemical ID:

5876615

Name [?]:

2-benzyloxy-N-[1-[3-(3-chloro-4-fluoro-phenyl)-4-oxo-quinazolin-2-yl]propyl]-N-ethyl-acetamide

SMILES [?]:

CCC(c1nc2ccccc2c(=O)n1c3ccc(c(c3)Cl)F)N(CC)C(=O)COCc4ccccc4

InChi [?]:

InChI=1/C28H27ClFN3O3/c1-3-25(32(4-2)26(34)18-36-17-19-10-6-5-7-11-19)27-31-24-13-9-8-12-21(24)28(35)33(27)20-14-15-23(30)22(29)16-20/h5-16,25H,3-4,17-18H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,2,24,34,33,35,9,8,32,36,10,7,16,17,20,30,28,31,15,11,19,18,6,3,26,4,12,21,22,5,23,14,27,13,29/E:(6,7)(10,11)/rA:36cCCCCNCCCCCCCONCCCCCCClFNCCCOCOCCCCCCC/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s11;d12;s4s12;s14;s15;d16;s17;d18;d15s19;s19;s18;s3;s23;s24;s23;d26;s26;s28;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₇ClFN₃O₃
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	10.8531
Area:	674.119
Solvation:	-5.99987
Coulombic:	-53.4152

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	507.983
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.24
LogP (Chemaxon):	5.26

Name Annotations

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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