benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate

C19H19NO4 — CID 171988343

IUPACbenzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
SMILESCOc1ccc2c(c1)CN(C(=O)OCc1ccccc1)CCC2=O
InChIInChI=1S/C19H19NO4/c1-23-16-7-8-17-15(11-16)12-20(10-9-18(17)21)19(22)24-13-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3
InChIKeyNSRFMIXHZSOHKD-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.42
Rot. Bonds3

About benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate

benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate (PubChem CID 171988343) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
PubChem CID171988343
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namebenzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
SMILESCOc1ccc2c(c1)CN(C(=O)OCc1ccccc1)CCC2=O
InChIInChI=1S/C19H19NO4/c1-23-16-7-8-17-15(11-16)12-20(10-9-18(17)21)19(22)24-13-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3
InChIKeyNSRFMIXHZSOHKD-UHFFFAOYSA-N
XLogP3.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820
benzyl 3-hydroxyimino-4-oxopiperidine-1-carboxylate
CID 86617182
benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146564812
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
(3-methoxyphenyl)methyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 142686728
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
phenyl 6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110726098
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 15718698
benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 137379852
benzyl 2-(2-fluoro-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 118639806
benzyl 4-(5-methoxy-2-methylindole-1-carbonyl)piperazine-1-carboxylate
CID 71733013

Frequently Asked Questions

What is the IUPAC name of benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate?
The IUPAC name of benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate (CID 171988343) is benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate.
What is the SMILES notation for benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate?
The canonical SMILES for benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate is COc1ccc2c(c1)CN(C(=O)OCc1ccccc1)CCC2=O.
What is the InChIKey of benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate?
The InChIKey is NSRFMIXHZSOHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-23-16-7-8-17-15(11-16)12-20(10-9-18(17)21)19(22)24-13-14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate?
benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-methoxy-5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate is sourced from PubChem (CID 171988343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).