(3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C16H15NO3 — CID 1482114

IUPAC(3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCOc1ccc([C@H]2COc3ccccc3C(=O)N2)cc1
InChIInChI=1S/C16H15NO3/c1-19-12-8-6-11(7-9-12)14-10-20-15-5-3-2-4-13(15)16(18)17-14/h2-9,14H,10H2,1H3,(H,17,18)/t14-/m1/s1
InChIKeyJGJMXBVOPVSDCU-CQSZACIVSA-N
MW269.30 g/mol
LogP2.56
Rot. Bonds2

About (3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

(3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 1482114) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name(3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID1482114
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCOc1ccc([C@H]2COc3ccccc3C(=O)N2)cc1
InChIInChI=1S/C16H15NO3/c1-19-12-8-6-11(7-9-12)14-10-20-15-5-3-2-4-13(15)16(18)17-14/h2-9,14H,10H2,1H3,(H,17,18)/t14-/m1/s1
InChIKeyJGJMXBVOPVSDCU-CQSZACIVSA-N
XLogP2.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 10107074
(3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-chromene
CID 15536179
(4R)-4-(4-phenoxyphenyl)-1,3-oxazolidin-2-one
CID 171184568
3-[(4-methoxyanilino)methyl]-2,3-dihydrochromen-4-one
CID 56693784
(E)-N-diphenylphosphoryl-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-imine
CID 10503852
2-(4-methylphenyl)-2,3-dihydro-1H-4,1-benzoxazepin-5-one
CID 102291977
4-(4-methoxyphenyl)-1,3-oxazolidine
CID 86040633
9-amino-2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 20577024
(3S)-7-methoxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one;(3R)-7-methoxy-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 139082868
2-naphthalen-2-yl-2,3-dihydro-1,3-benzoxazin-4-one
CID 6489068
(2S)-2-(4-methoxyphenyl)chromene-3,4-dione
CID 129410506
(3R,4'S)-4'-(4-methoxyphenyl)spiro[2H-chromene-3,5'-3,4-dihydropyrazole]-4-one
CID 7200676

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of (3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 1482114) is (3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for (3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for (3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is COc1ccc([C@H]2COc3ccccc3C(=O)N2)cc1.
What is the InChIKey of (3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is JGJMXBVOPVSDCU-CQSZACIVSA-N. The full InChI is InChI=1S/C16H15NO3/c1-19-12-8-6-11(7-9-12)14-10-20-15-5-3-2-4-13(15)16(18)17-14/h2-9,14H,10H2,1H3,(H,17,18)/t14-/m1/s1.
What are the key properties of (3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
(3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 269.30 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 1482114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).