benzyl 3-amino-2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate

C17H19N3O3 — CID 137491010

IUPACbenzyl 3-amino-2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate
SMILESNc1cc2c([nH]c1=O)CCN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C17H19N3O3/c18-14-10-13-6-8-20(9-7-15(13)19-16(14)21)17(22)23-11-12-4-2-1-3-5-12/h1-5,10H,6-9,11,18H2,(H,19,21)
InChIKeyBKOOFHQLAXNZNC-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.69
Rot. Bonds2

About benzyl 3-amino-2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate

benzyl 3-amino-2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate (PubChem CID 137491010) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is benzyl 3-amino-2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate.

Molecular Properties

Compound Namebenzyl 3-amino-2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate
PubChem CID137491010
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Namebenzyl 3-amino-2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate
SMILESNc1cc2c([nH]c1=O)CCN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C17H19N3O3/c18-14-10-13-6-8-20(9-7-15(13)19-16(14)21)17(22)23-11-12-4-2-1-3-5-12/h1-5,10H,6-9,11,18H2,(H,19,21)
InChIKeyBKOOFHQLAXNZNC-UHFFFAOYSA-N
XLogP1.69
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58015350
6-amino-2-phenylmethoxycarbonyl-1,3-dihydroisoindole-5-carboxylic acid
CID 171588260
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
benzyl 3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 118993560
benzyl 4-(2-aminophenyl)piperazine-1-carboxylate
CID 118318710
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-azido-5-oxoazepane-1-carboxylate
CID 86658408

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate?
The IUPAC name of benzyl 3-amino-2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate (CID 137491010) is benzyl 3-amino-2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate.
What is the SMILES notation for benzyl 3-amino-2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate?
The canonical SMILES for benzyl 3-amino-2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate is Nc1cc2c([nH]c1=O)CCN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl 3-amino-2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate?
The InChIKey is BKOOFHQLAXNZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c18-14-10-13-6-8-20(9-7-15(13)19-16(14)21)17(22)23-11-12-4-2-1-3-5-12/h1-5,10H,6-9,11,18H2,(H,19,21).
What are the key properties of benzyl 3-amino-2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate?
benzyl 3-amino-2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate has a molecular weight of 313.36 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate is sourced from PubChem (CID 137491010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).