Chemical ID: 5875033

CCCCN(C(C)c1nc2ccccc2c(=O)n1c3ccc(cc3)C)C(=O)c4ccccc4F
Chemical ID:
5875033
Name [?]:
N-butyl-2-fluoro-N-[1-[4-oxo-3-(p-tolyl)quinazolin-2-yl]ethyl]benzamide
SMILES [?]:
CCCCN(C(C)c1nc2ccccc2c(=O)n1c3ccc(cc3)C)C(=O)c4ccccc4F
InChi [?]:
InChI=1/C28H28FN3O2/c1-4-5-18-31(27(33)22-10-6-8-12-24(22)29)20(3)26-30-25-13-9-7-11-23(25)28(34)32(26)21-16-14-19(2)15-17-21/h6-17,20H,4-5,18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,7,2,3,30,13,31,12,29,14,32,11,21,23,20,24,4,22,6,19,28,15,33,10,8,26,16,34,9,5,18,27,17/E:(14,15)(16,17)/rA:34cCCCCNCCCNCCCCCCCONCCCCCCCCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s6;d8;s9;s10;d11;s12;d13;d10s14;s15;d16;s8s16;s18;s19;d20;s21;d22;d19s23;s22;s5;d26;s26;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H28FN3O2
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:12.2247
Area:651.645
Solvation:-4.06647
Coulombic:-46.4827
Bond Count [?]
All:37
Single:25
Double:12
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:457.539
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.15
LogP (Chemaxon):5.83

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Descriptor Annotations

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