1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

C24H27N3O3 — CID 42340762

IUPAC1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCOc1cc(-c2ccc(C)cc2)cc2c1OCCN(C(=O)CCn1ccc(C)n1)C2
InChIInChI=1S/C24H27N3O3/c1-17-4-6-19(7-5-17)20-14-21-16-26(12-13-30-24(21)22(15-20)29-3)23(28)9-11-27-10-8-18(2)25-27/h4-8,10,14-15H,9,11-13,16H2,1-3H3
InChIKeySAEXJQMYTGBEJE-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.99
Rot. Bonds5

About 1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (PubChem CID 42340762) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
PubChem CID42340762
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCOc1cc(-c2ccc(C)cc2)cc2c1OCCN(C(=O)CCn1ccc(C)n1)C2
InChIInChI=1S/C24H27N3O3/c1-17-4-6-19(7-5-17)20-14-21-16-26(12-13-30-24(21)22(15-20)29-3)23(28)9-11-27-10-8-18(2)25-27/h4-8,10,14-15H,9,11-13,16H2,1-3H3
InChIKeySAEXJQMYTGBEJE-UHFFFAOYSA-N
XLogP3.99
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (CID 42340762) is 1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is COc1cc(-c2ccc(C)cc2)cc2c1OCCN(C(=O)CCn1ccc(C)n1)C2.
What is the InChIKey of 1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The InChIKey is SAEXJQMYTGBEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-17-4-6-19(7-5-17)20-14-21-16-26(12-13-30-24(21)22(15-20)29-3)23(28)9-11-27-10-8-18(2)25-27/h4-8,10,14-15H,9,11-13,16H2,1-3H3.
What are the key properties of 1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one has a molecular weight of 405.50 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 42340762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).