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

C11H11NO2 — CID 143582552

IUPAC(3S)-3-ethenyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC=C[C@H]1COc2ccccc2NC1=O
InChIInChI=1S/C11H11NO2/c1-2-8-7-14-10-6-4-3-5-9(10)12-11(8)13/h2-6,8H,1,7H2,(H,12,13)/t8-/m0/s1
InChIKeyCZCRFHPPCPVNSH-QMMMGPOBSA-N
MW189.21 g/mol
LogP1.82
Rot. Bonds1

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

(3S)-3-ethenyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 143582552) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is (3S)-3-ethenyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-ethenyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID143582552
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name(3S)-3-ethenyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC=C[C@H]1COc2ccccc2NC1=O
InChIInChI=1S/C11H11NO2/c1-2-8-7-14-10-6-4-3-5-9(10)12-11(8)13/h2-6,8H,1,7H2,(H,12,13)/t8-/m0/s1
InChIKeyCZCRFHPPCPVNSH-QMMMGPOBSA-N
XLogP1.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)isoindole-1,3-dione
CID 13375158
2-amino-4H-1,4-benzoxazin-3-one
CID 10607101
4H-1,4-benzoxazin-3-one;naphthalene
CID 165122765
2-[4-(methylamino)cyclohexyl]-4H-1,4-benzoxazin-3-one
CID 116990876
(3S)-3-prop-2-enyl-2,3-dihydrochromen-4-one
CID 177402596
1-(2-methoxyphenyl)-3-[(3R)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]urea
CID 54216008
2-(4-cyclopropylphenyl)-2-hydroxy-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
CID 167985786
(3S)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylic acid
CID 95426412
9,12,15,18,21,24-hexaoxa-2-azatricyclo[23.4.0.03,8]nonacosa-1(29),3,5,7,25,27-hexaene
CID 15468632
(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid
CID 94976840
(3R)-3-amino-8-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 131093686
4,15-bis(prop-2-enoxy)-2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene
CID 3692606

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethenyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3-ethenyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 143582552) is (3S)-3-ethenyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-ethenyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-ethenyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is C=C[C@H]1COc2ccccc2NC1=O.
What is the InChIKey of (3S)-3-ethenyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is CZCRFHPPCPVNSH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11NO2/c1-2-8-7-14-10-6-4-3-5-9(10)12-11(8)13/h2-6,8H,1,7H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (3S)-3-ethenyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(3S)-3-ethenyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 189.21 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethenyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 143582552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).