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Chemical ID: 4797010

Cc1cccc(c1)N2C(=O)C3C(N(OC3C2=O)c4ccccc4)c5ccc(c(c5)Br)OC

Chemical ID:

4797010

Name [?]:

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

SMILES [?]:

Cc1cccc(c1)N2C(=O)C3C(N(OC3C2=O)c4ccccc4)c5ccc(c(c5)Br)OC

InChi [?]:

InChI=1/C25H21BrN2O4/c1-15-7-6-10-18(13-15)27-24(29)21-22(16-11-12-20(31-2)19(26)14-16)28(32-23(21)25(27)30)17-8-4-3-5-9-17/h3-14,21-23H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,32,21,20,22,4,3,19,23,5,25,26,7,29,2,24,18,6,28,27,11,12,15,9,16,30,8,13,10,17,31,14/E:(4,5)(8,9)/rA:32cCCCCCCCNCOCCNOCCOCCCCCCCCCCCCBrOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s11s14;s8s15;d16;s13;s18;d19;s20;d21;d18s22;s12;s24;d25;s26;d27;d24s28;s28;s27;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁BrN₂O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	4

ZAP Information [?]

Total:	8.88798
Area:	615.187
Solvation:	-6.49168
Coulombic:	-38.8589

Bond Count [?]

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

Chemical Properties

Molecular Weight:	493.349
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.43
LogP (Chemaxon):	5.23

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