1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone

C38H33NO — CID 175248021

IUPAC1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESC1=CC=CNC=C1.O=C(c1ccc(Cc2ccccc2)cc1)C1C=c2c(ccc3c2=CCc2ccccc2-3)CC1
InChIInChI=1S/C32H26O.C6H7N/c33-32(26-12-10-23(11-13-26)20-22-6-2-1-3-7-22)27-15-14-25-17-18-29-28-9-5-4-8-24(28)16-19-30(29)31(25)21-27;1-2-4-6-7-5-3-1/h1-13,17-19,21,27H,14-16,20H2;1-7H
InChIKeyKCCPPYZGPGPZRT-UHFFFAOYSA-N
MW519.69 g/mol
LogP6.68
Rot. Bonds4

About 1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone

1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone (PubChem CID 175248021) has the molecular formula C38H33NO and a molecular weight of 519.69 g/mol. Its IUPAC name is 1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone.

Molecular Properties

Compound Name1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
PubChem CID175248021
Molecular FormulaC38H33NO
Molecular Weight519.69 g/mol
Exact Mass519.26
IUPAC Name1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESC1=CC=CNC=C1.O=C(c1ccc(Cc2ccccc2)cc1)C1C=c2c(ccc3c2=CCc2ccccc2-3)CC1
InChIInChI=1S/C32H26O.C6H7N/c33-32(26-12-10-23(11-13-26)20-22-6-2-1-3-7-22)27-15-14-25-17-18-29-28-9-5-4-8-24(28)16-19-30(29)31(25)21-27;1-2-4-6-7-5-3-1/h1-13,17-19,21,27H,14-16,20H2;1-7H
InChIKeyKCCPPYZGPGPZRT-UHFFFAOYSA-N
XLogP6.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511724
1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525764
1H-azepine;pyridin-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525730
1H-azepine;2,1,3-benzothiadiazol-5-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525826
1H-azepine;[3-(dichloromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175250893
1H-azepine;(2-bromo-4-methylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175250927
1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511733
1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone
CID 174511731
1H-azepine;[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511581
2-(benzylamino)-1-(1,2,3,6-tetrahydrochrysen-3-yl)ethanone
CID 175248092
(3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525868
(4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511667

Frequently Asked Questions

What is the IUPAC name of 1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The IUPAC name of 1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone (CID 175248021) is 1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone.
What is the SMILES notation for 1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The canonical SMILES for 1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone is C1=CC=CNC=C1.O=C(c1ccc(Cc2ccccc2)cc1)C1C=c2c(ccc3c2=CCc2ccccc2-3)CC1.
What is the InChIKey of 1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The InChIKey is KCCPPYZGPGPZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O.C6H7N/c33-32(26-12-10-23(11-13-26)20-22-6-2-1-3-7-22)27-15-14-25-17-18-29-28-9-5-4-8-24(28)16-19-30(29)31(25)21-27;1-2-4-6-7-5-3-1/h1-13,17-19,21,27H,14-16,20H2;1-7H.
What are the key properties of 1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone has a molecular weight of 519.69 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone is sourced from PubChem (CID 175248021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).