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Chemical ID: 5307455

COc1ccc(cc1C2C3C(C(=O)N(C3=O)c4ccccc4F)ON2c5ccccc5)Br

Chemical ID:

5307455

Name [?]:

8-(5-bromo-2-methoxy-phenyl)-3-(2-fluorophenyl)-7-phenyl-6-oxa-3,7-diazabicyclo[3.3.0]octane-2,4-dione

SMILES [?]:

COc1ccc(cc1C2C3C(C(=O)N(C3=O)c4ccccc4F)ON2c5ccccc5)Br

InChi [?]:

InChI=1/C24H18BrFN2O4/c1-31-19-12-11-14(25)13-16(19)21-20-22(32-28(21)15-7-3-2-4-8-15)24(30)27(23(20)29)18-10-6-5-9-17(18)26/h2-13,20-22H,1H3

InChi Info:

AuxInfo=1/0/N:1,29,28,30,20,19,27,31,21,18,5,4,7,6,26,8,22,17,3,10,9,11,15,12,32,23,14,25,16,13,2,24/E:(3,4)(7,8)/rA:32cCOCCCCCCCCCCONCOCCCCCCFONCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s12;s10s14;d15;s14;s17;d18;s19;d20;d17s21;s22;s11;s9s24;s25;s26;d27;s28;d29;d26s30;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₈BrFN₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	4

ZAP Information [?]

Total:	9.00182
Area:	599.498
Solvation:	-5.98562
Coulombic:	-43.3152

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	497.313
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.16
LogP (Chemaxon):	4.9

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