14-[(3H-azepin-7-ylamino)methyl]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

C27H21N3O — CID 143383562

IUPAC14-[(3H-azepin-7-ylamino)methyl]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
SMILESO=c1c2cc(CNC3=CC=CCC=N3)ccc2ccc2ncc(-c3ccccc3)cc12
InChIInChI=1S/C27H21N3O/c31-27-23-15-19(17-30-26-9-5-2-6-14-28-26)10-11-21(23)12-13-25-24(27)16-22(18-29-25)20-7-3-1-4-8-20/h1-5,7-16,18,30H,6,17H2
InChIKeyGGAQYBFMDAOLIS-UHFFFAOYSA-N
MW403.49 g/mol
LogP5.38
Rot. Bonds4

About 14-[(3H-azepin-7-ylamino)methyl]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one

14-[(3H-azepin-7-ylamino)methyl]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (PubChem CID 143383562) has the molecular formula C27H21N3O and a molecular weight of 403.49 g/mol. Its IUPAC name is 14-[(3H-azepin-7-ylamino)methyl]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.

Molecular Properties

Compound Name14-[(3H-azepin-7-ylamino)methyl]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
PubChem CID143383562
Molecular FormulaC27H21N3O
Molecular Weight403.49 g/mol
Exact Mass403.17
IUPAC Name14-[(3H-azepin-7-ylamino)methyl]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one
SMILESO=c1c2cc(CNC3=CC=CCC=N3)ccc2ccc2ncc(-c3ccccc3)cc12
InChIInChI=1S/C27H21N3O/c31-27-23-15-19(17-30-26-9-5-2-6-14-28-26)10-11-21(23)12-13-25-24(27)16-22(18-29-25)20-7-3-1-4-8-20/h1-5,7-16,18,30H,6,17H2
InChIKeyGGAQYBFMDAOLIS-UHFFFAOYSA-N
XLogP5.38
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 14-[(3H-azepin-7-ylamino)methyl]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[(3H-azepin-7-ylamino)methyl]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The IUPAC name of 14-[(3H-azepin-7-ylamino)methyl]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one (CID 143383562) is 14-[(3H-azepin-7-ylamino)methyl]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one.
What is the SMILES notation for 14-[(3H-azepin-7-ylamino)methyl]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The canonical SMILES for 14-[(3H-azepin-7-ylamino)methyl]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is O=c1c2cc(CNC3=CC=CCC=N3)ccc2ccc2ncc(-c3ccccc3)cc12.
What is the InChIKey of 14-[(3H-azepin-7-ylamino)methyl]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
The InChIKey is GGAQYBFMDAOLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O/c31-27-23-15-19(17-30-26-9-5-2-6-14-28-26)10-11-21(23)12-13-25-24(27)16-22(18-29-25)20-7-3-1-4-8-20/h1-5,7-16,18,30H,6,17H2.
What are the key properties of 14-[(3H-azepin-7-ylamino)methyl]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one?
14-[(3H-azepin-7-ylamino)methyl]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one has a molecular weight of 403.49 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(3H-azepin-7-ylamino)methyl]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-one is sourced from PubChem (CID 143383562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).