[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamic acid

C12H14N2O6 — CID 175407547

IUPAC[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamic acid
SMILESCOc1cc2c(cc1OC)OC[C@H](NC(=O)O)C(=O)N2
InChIInChI=1S/C12H14N2O6/c1-18-9-3-6-8(4-10(9)19-2)20-5-7(11(15)13-6)14-12(16)17/h3-4,7,14H,5H2,1-2H3,(H,13,15)(H,16,17)/t7-/m0/s1
InChIKeyURLZHSNNAMGWQQ-ZETCQYMHSA-N
MW282.25 g/mol
LogP0.67
Rot. Bonds3

About [(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamic acid

[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamic acid (PubChem CID 175407547) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is [(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamic acid
PubChem CID175407547
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamic acid
SMILESCOc1cc2c(cc1OC)OC[C@H](NC(=O)O)C(=O)N2
InChIInChI=1S/C12H14N2O6/c1-18-9-3-6-8(4-10(9)19-2)20-5-7(11(15)13-6)14-12(16)17/h3-4,7,14H,5H2,1-2H3,(H,13,15)(H,16,17)/t7-/m0/s1
InChIKeyURLZHSNNAMGWQQ-ZETCQYMHSA-N
XLogP0.67
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamic acid?
The IUPAC name of [(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamic acid (CID 175407547) is [(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamic acid is COc1cc2c(cc1OC)OC[C@H](NC(=O)O)C(=O)N2.
What is the InChIKey of [(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamic acid?
The InChIKey is URLZHSNNAMGWQQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-18-9-3-6-8(4-10(9)19-2)20-5-7(11(15)13-6)14-12(16)17/h3-4,7,14H,5H2,1-2H3,(H,13,15)(H,16,17)/t7-/m0/s1.
What are the key properties of [(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamic acid?
[(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamic acid has a molecular weight of 282.25 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7,8-dimethoxy-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamic acid is sourced from PubChem (CID 175407547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).