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

C30H26N2O — CID 174525730

IUPAC1H-azepine;pyridin-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESC1=CC=CNC=C1.O=C(c1cccnc1)C1C=c2c(ccc3c2=CCc2ccccc2-3)CC1
InChIInChI=1S/C24H19NO.C6H7N/c26-24(19-5-3-13-25-15-19)18-8-7-17-10-11-21-20-6-2-1-4-16(20)9-12-22(21)23(17)14-18;1-2-4-6-7-5-3-1/h1-6,10-15,18H,7-9H2;1-7H
InChIKeyAILZGGHVXSUKTF-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.48
Rot. Bonds2

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

1H-azepine;pyridin-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone (PubChem CID 174525730) has the molecular formula C30H26N2O and a molecular weight of 430.55 g/mol. Its IUPAC name is 1H-azepine;pyridin-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone.

Molecular Properties

Compound Name1H-azepine;pyridin-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
PubChem CID174525730
Molecular FormulaC30H26N2O
Molecular Weight430.55 g/mol
Exact Mass430.20
IUPAC Name1H-azepine;pyridin-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESC1=CC=CNC=C1.O=C(c1cccnc1)C1C=c2c(ccc3c2=CCc2ccccc2-3)CC1
InChIInChI=1S/C24H19NO.C6H7N/c26-24(19-5-3-13-25-15-19)18-8-7-17-10-11-21-20-6-2-1-4-16(20)9-12-22(21)23(17)14-18;1-2-4-6-7-5-3-1/h1-6,10-15,18H,7-9H2;1-7H
InChIKeyAILZGGHVXSUKTF-UHFFFAOYSA-N
XLogP4.48
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1H-azepine;[3-(dichloromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175250893
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
1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175250910
[3-nitro-5-(trifluoromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511589
1H-azepine;(9-fluoro-1,1-dimethyl-3,6-dihydro-2H-chrysen-3-yl)-(4-fluorophenyl)methanone
CID 174511903
1-(8-bromo-1,2,3,6-tetrahydrochrysen-3-yl)ethanone
CID 174511889
(2-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-fluorophenyl)methanone
CID 174525417
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(2-fluorophenyl)methanone
CID 174525590
3-(3-methylphenyl)-1,2,3,6-tetrahydrochrysene
CID 174511764
pyridine;1H-pyrrole;1,2,3,6-tetrahydrochrysene
CID 174819544
1H-azepine;9H-fluorene-2-carboxylic acid
CID 174434519
3-methoxy-1,2,3,6-tetrahydrochrysene;5-trimethylsilyloxy-2-benzofuran-1,3-dione
CID 174425558

Frequently Asked Questions

What is the IUPAC name of 1H-azepine;pyridin-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The IUPAC name of 1H-azepine;pyridin-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone (CID 174525730) is 1H-azepine;pyridin-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone.
What is the SMILES notation for 1H-azepine;pyridin-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The canonical SMILES for 1H-azepine;pyridin-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone is C1=CC=CNC=C1.O=C(c1cccnc1)C1C=c2c(ccc3c2=CCc2ccccc2-3)CC1.
What is the InChIKey of 1H-azepine;pyridin-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The InChIKey is AILZGGHVXSUKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO.C6H7N/c26-24(19-5-3-13-25-15-19)18-8-7-17-10-11-21-20-6-2-1-4-16(20)9-12-22(21)23(17)14-18;1-2-4-6-7-5-3-1/h1-6,10-15,18H,7-9H2;1-7H.
What are the key properties of 1H-azepine;pyridin-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
1H-azepine;pyridin-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone has a molecular weight of 430.55 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;pyridin-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone is sourced from PubChem (CID 174525730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).