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Chemical ID: 6044460

C=CCN1C2=C(C(NC1=O)c3cccc(c3)Oc4ccccc4)C(=O)N(C2)CCc5ccccc5

Chemical ID:

6044460

Name [?]:

2-allyl-8-phenethyl-5-(3-phenoxyphenyl)-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione

SMILES [?]:

C=CCN1C2=C(C(NC1=O)c3cccc(c3)Oc4ccccc4)C(=O)N(C2)CCc5ccccc5

InChi [?]:

InChI=1/C29H27N3O3/c1-2-17-32-25-20-31(18-16-21-10-5-3-6-11-21)28(33)26(25)27(30-29(32)34)22-12-9-15-24(19-22)35-23-13-7-4-8-14-23/h2-15,19,27H,1,16-18,20H2,(H,30,34)

InChi Info:

AuxInfo=1/1/N:1,2,33,21,32,34,20,22,13,31,35,12,19,23,14,29,3,28,16,27,30,11,18,15,5,6,7,24,9,8,26,4,25,10,17/E:(5,6)(7,8)(10,11)(13,14)/rA:35cCCCNCCCNCOCCCCCCOCCCCCCCONCCCCCCCCC/rB:d1;s2;s3;s4;d5;s6;s7;s4s8;d9;s7;s11;d12;s13;d14;d11s15;s15;s17;s18;d19;s20;d21;d18s22;s6;d24;s24;s5s26;s26;s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₇N₃O₃
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	13.8425
Area:	715.103
Solvation:	-4.03505
Coulombic:	-59.5095

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	465.543
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.09
LogP (Chemaxon):	3.74

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