7-[(2-methylphenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one

C24H30N2O2 — CID 134806893

IUPAC7-[(2-methylphenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
SMILESCc1ccccc1CN1CCC2OCCN(CCc3ccccc3)C(=O)C2C1
InChIInChI=1S/C24H30N2O2/c1-19-7-5-6-10-21(19)17-25-13-12-23-22(18-25)24(27)26(15-16-28-23)14-11-20-8-3-2-4-9-20/h2-10,22-23H,11-18H2,1H3
InChIKeyCCAUBJQCSGSKDZ-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.29
Rot. Bonds5

About 7-[(2-methylphenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one

7-[(2-methylphenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one (PubChem CID 134806893) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 7-[(2-methylphenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name7-[(2-methylphenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
PubChem CID134806893
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name7-[(2-methylphenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
SMILESCc1ccccc1CN1CCC2OCCN(CCc3ccccc3)C(=O)C2C1
InChIInChI=1S/C24H30N2O2/c1-19-7-5-6-10-21(19)17-25-13-12-23-22(18-25)24(27)26(15-16-28-23)14-11-20-8-3-2-4-9-20/h2-10,22-23H,11-18H2,1H3
InChIKeyCCAUBJQCSGSKDZ-UHFFFAOYSA-N
XLogP3.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-[(2-methylphenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-methylphenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one?
The IUPAC name of 7-[(2-methylphenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one (CID 134806893) is 7-[(2-methylphenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 7-[(2-methylphenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 7-[(2-methylphenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one is Cc1ccccc1CN1CCC2OCCN(CCc3ccccc3)C(=O)C2C1.
What is the InChIKey of 7-[(2-methylphenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one?
The InChIKey is CCAUBJQCSGSKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-19-7-5-6-10-21(19)17-25-13-12-23-22(18-25)24(27)26(15-16-28-23)14-11-20-8-3-2-4-9-20/h2-10,22-23H,11-18H2,1H3.
What are the key properties of 7-[(2-methylphenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one?
7-[(2-methylphenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one has a molecular weight of 378.52 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylphenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134806893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).