7-methyl-4-oxo-2-(phenylmethoxycarbonylamino)-3,7-dihydro-2H-azepine-1-carboxylic acid

C16H18N2O5 — CID 155145980

IUPAC7-methyl-4-oxo-2-(phenylmethoxycarbonylamino)-3,7-dihydro-2H-azepine-1-carboxylic acid
SMILESCC1C=CC(=O)CC(NC(=O)OCc2ccccc2)N1C(=O)O
InChIInChI=1S/C16H18N2O5/c1-11-7-8-13(19)9-14(18(11)16(21)22)17-15(20)23-10-12-5-3-2-4-6-12/h2-8,11,14H,9-10H2,1H3,(H,17,20)(H,21,22)
InChIKeyJYASLKGAFBCBCY-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.14
Rot. Bonds3

About 7-methyl-4-oxo-2-(phenylmethoxycarbonylamino)-3,7-dihydro-2H-azepine-1-carboxylic acid

7-methyl-4-oxo-2-(phenylmethoxycarbonylamino)-3,7-dihydro-2H-azepine-1-carboxylic acid (PubChem CID 155145980) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 7-methyl-4-oxo-2-(phenylmethoxycarbonylamino)-3,7-dihydro-2H-azepine-1-carboxylic acid.

Molecular Properties

Compound Name7-methyl-4-oxo-2-(phenylmethoxycarbonylamino)-3,7-dihydro-2H-azepine-1-carboxylic acid
PubChem CID155145980
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name7-methyl-4-oxo-2-(phenylmethoxycarbonylamino)-3,7-dihydro-2H-azepine-1-carboxylic acid
SMILESCC1C=CC(=O)CC(NC(=O)OCc2ccccc2)N1C(=O)O
InChIInChI=1S/C16H18N2O5/c1-11-7-8-13(19)9-14(18(11)16(21)22)17-15(20)23-10-12-5-3-2-4-6-12/h2-8,11,14H,9-10H2,1H3,(H,17,20)(H,21,22)
InChIKeyJYASLKGAFBCBCY-UHFFFAOYSA-N
XLogP2.14
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-oxo-7-(phenylmethoxycarbonylamino)-4-azaspiro[2.4]heptane-4-carboxylic acid
CID 126640135
benzyl (2R)-2-methyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 18660116
benzyl (7R)-7-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 163235213
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(2R,3R)-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 143231679
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-(3-methylcyclohexyl)carbamate
CID 67989254
benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 68602701
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-oxo-2-(phenylmethoxycarbonylamino)-3,7-dihydro-2H-azepine-1-carboxylic acid?
The IUPAC name of 7-methyl-4-oxo-2-(phenylmethoxycarbonylamino)-3,7-dihydro-2H-azepine-1-carboxylic acid (CID 155145980) is 7-methyl-4-oxo-2-(phenylmethoxycarbonylamino)-3,7-dihydro-2H-azepine-1-carboxylic acid.
What is the SMILES notation for 7-methyl-4-oxo-2-(phenylmethoxycarbonylamino)-3,7-dihydro-2H-azepine-1-carboxylic acid?
The canonical SMILES for 7-methyl-4-oxo-2-(phenylmethoxycarbonylamino)-3,7-dihydro-2H-azepine-1-carboxylic acid is CC1C=CC(=O)CC(NC(=O)OCc2ccccc2)N1C(=O)O.
What is the InChIKey of 7-methyl-4-oxo-2-(phenylmethoxycarbonylamino)-3,7-dihydro-2H-azepine-1-carboxylic acid?
The InChIKey is JYASLKGAFBCBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-11-7-8-13(19)9-14(18(11)16(21)22)17-15(20)23-10-12-5-3-2-4-6-12/h2-8,11,14H,9-10H2,1H3,(H,17,20)(H,21,22).
What are the key properties of 7-methyl-4-oxo-2-(phenylmethoxycarbonylamino)-3,7-dihydro-2H-azepine-1-carboxylic acid?
7-methyl-4-oxo-2-(phenylmethoxycarbonylamino)-3,7-dihydro-2H-azepine-1-carboxylic acid has a molecular weight of 318.33 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-oxo-2-(phenylmethoxycarbonylamino)-3,7-dihydro-2H-azepine-1-carboxylic acid is sourced from PubChem (CID 155145980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).