6-hydroxy-4-methyl-3-[(4R)-4-phenylazepane-1-carbonyl]chromen-2-one

C23H23NO4 — CID 99707180

IUPAC6-hydroxy-4-methyl-3-[(4R)-4-phenylazepane-1-carbonyl]chromen-2-one
SMILESCc1c(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c(=O)oc2ccc(O)cc12
InChIInChI=1S/C23H23NO4/c1-15-19-14-18(25)9-10-20(19)28-23(27)21(15)22(26)24-12-5-8-17(11-13-24)16-6-3-2-4-7-16/h2-4,6-7,9-10,14,17,25H,5,8,11-13H2,1H3/t17-/m1/s1
InChIKeyCREXMRFNDLUZGO-QGZVFWFLSA-N
MW377.44 g/mol
LogP4.22
Rot. Bonds2

About 6-hydroxy-4-methyl-3-[(4R)-4-phenylazepane-1-carbonyl]chromen-2-one

6-hydroxy-4-methyl-3-[(4R)-4-phenylazepane-1-carbonyl]chromen-2-one (PubChem CID 99707180) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-3-[(4R)-4-phenylazepane-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name6-hydroxy-4-methyl-3-[(4R)-4-phenylazepane-1-carbonyl]chromen-2-one
PubChem CID99707180
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name6-hydroxy-4-methyl-3-[(4R)-4-phenylazepane-1-carbonyl]chromen-2-one
SMILESCc1c(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c(=O)oc2ccc(O)cc12
InChIInChI=1S/C23H23NO4/c1-15-19-14-18(25)9-10-20(19)28-23(27)21(15)22(26)24-12-5-8-17(11-13-24)16-6-3-2-4-7-16/h2-4,6-7,9-10,14,17,25H,5,8,11-13H2,1H3/t17-/m1/s1
InChIKeyCREXMRFNDLUZGO-QGZVFWFLSA-N
XLogP4.22
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methyl-3-[(4R)-4-phenylazepane-1-carbonyl]chromen-2-one?
The IUPAC name of 6-hydroxy-4-methyl-3-[(4R)-4-phenylazepane-1-carbonyl]chromen-2-one (CID 99707180) is 6-hydroxy-4-methyl-3-[(4R)-4-phenylazepane-1-carbonyl]chromen-2-one.
What is the SMILES notation for 6-hydroxy-4-methyl-3-[(4R)-4-phenylazepane-1-carbonyl]chromen-2-one?
The canonical SMILES for 6-hydroxy-4-methyl-3-[(4R)-4-phenylazepane-1-carbonyl]chromen-2-one is Cc1c(C(=O)N2CCC[C@@H](c3ccccc3)CC2)c(=O)oc2ccc(O)cc12.
What is the InChIKey of 6-hydroxy-4-methyl-3-[(4R)-4-phenylazepane-1-carbonyl]chromen-2-one?
The InChIKey is CREXMRFNDLUZGO-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23NO4/c1-15-19-14-18(25)9-10-20(19)28-23(27)21(15)22(26)24-12-5-8-17(11-13-24)16-6-3-2-4-7-16/h2-4,6-7,9-10,14,17,25H,5,8,11-13H2,1H3/t17-/m1/s1.
What are the key properties of 6-hydroxy-4-methyl-3-[(4R)-4-phenylazepane-1-carbonyl]chromen-2-one?
6-hydroxy-4-methyl-3-[(4R)-4-phenylazepane-1-carbonyl]chromen-2-one has a molecular weight of 377.44 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-3-[(4R)-4-phenylazepane-1-carbonyl]chromen-2-one is sourced from PubChem (CID 99707180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).