1H-azepine;2,3,4,5-tetrahydro-1H-chrysen-6-one

C24H23NO — CID 174319743

IUPAC1H-azepine;2,3,4,5-tetrahydro-1H-chrysen-6-one
SMILESC1=CC=CNC=C1.O=C1Cc2c(ccc3c2CCCC3)-c2ccccc21
InChIInChI=1S/C18H16O.C6H7N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18;1-2-4-6-7-5-3-1/h3-4,7-10H,1-2,5-6,11H2;1-7H
InChIKeyZRQBWPZOHZZJKO-UHFFFAOYSA-N
MW341.45 g/mol
LogP5.14
Rot. Bonds

About 1H-azepine;2,3,4,5-tetrahydro-1H-chrysen-6-one

1H-azepine;2,3,4,5-tetrahydro-1H-chrysen-6-one (PubChem CID 174319743) has the molecular formula C24H23NO and a molecular weight of 341.45 g/mol. Its IUPAC name is 1H-azepine;2,3,4,5-tetrahydro-1H-chrysen-6-one.

Molecular Properties

Compound Name1H-azepine;2,3,4,5-tetrahydro-1H-chrysen-6-one
PubChem CID174319743
Molecular FormulaC24H23NO
Molecular Weight341.45 g/mol
Exact Mass341.18
IUPAC Name1H-azepine;2,3,4,5-tetrahydro-1H-chrysen-6-one
SMILESC1=CC=CNC=C1.O=C1Cc2c(ccc3c2CCCC3)-c2ccccc21
InChIInChI=1S/C18H16O.C6H7N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18;1-2-4-6-7-5-3-1/h3-4,7-10H,1-2,5-6,11H2;1-7H
InChIKeyZRQBWPZOHZZJKO-UHFFFAOYSA-N
XLogP5.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-azepine;2,3,4,5-tetrahydro-1H-chrysen-6-one?
The IUPAC name of 1H-azepine;2,3,4,5-tetrahydro-1H-chrysen-6-one (CID 174319743) is 1H-azepine;2,3,4,5-tetrahydro-1H-chrysen-6-one.
What is the SMILES notation for 1H-azepine;2,3,4,5-tetrahydro-1H-chrysen-6-one?
The canonical SMILES for 1H-azepine;2,3,4,5-tetrahydro-1H-chrysen-6-one is C1=CC=CNC=C1.O=C1Cc2c(ccc3c2CCCC3)-c2ccccc21.
What is the InChIKey of 1H-azepine;2,3,4,5-tetrahydro-1H-chrysen-6-one?
The InChIKey is ZRQBWPZOHZZJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O.C6H7N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18;1-2-4-6-7-5-3-1/h3-4,7-10H,1-2,5-6,11H2;1-7H.
What are the key properties of 1H-azepine;2,3,4,5-tetrahydro-1H-chrysen-6-one?
1H-azepine;2,3,4,5-tetrahydro-1H-chrysen-6-one has a molecular weight of 341.45 g/mol, XLogP of 5.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;2,3,4,5-tetrahydro-1H-chrysen-6-one is sourced from PubChem (CID 174319743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).