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Chemical ID: 6037446

Chemical ID:

6037446

Name [?]:

1-[5-(3-methoxyphenyl)-1,4-diazabicyclo[4.3.0]nona-6,8-dien-4-yl]heptan-1-one

SMILES [?]:

CCCCCCC(=O)N1CCn2cccc2C1c3cccc(c3)OC

InChi [?]:

InChI=1/C21H28N2O2/c1-3-4-5-6-12-20(24)23-15-14-22-13-8-11-19(22)21(23)17-9-7-10-18(16-17)25-2/h7-11,13,16,21H,3-6,12,14-15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,2,3,4,5,20,14,19,21,15,6,13,11,10,23,18,22,16,7,17,12,9,8,24/rA:25cCCCCCCCONCCNCCCCCCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;s12d15;s9s16;s17;s18;d19;s20;d21;d18s22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₈N₂O₂
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	10.204
Area:	566.905
Solvation:	-3.96865
Coulombic:	-29.8893

Bond Count [?]

All:	27
Single:	21
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	340.459
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.48
LogP (Chemaxon):	3.88

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