[(3S)-5-methyl-7-(morpholine-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] carbamate

C16H19N3O6 — CID 175596378

IUPAC[(3S)-5-methyl-7-(morpholine-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] carbamate
SMILESCN1C(=O)[C@@H](OC(N)=O)COc2ccc(C(=O)N3CCOCC3)cc21
InChIInChI=1S/C16H19N3O6/c1-18-11-8-10(14(20)19-4-6-23-7-5-19)2-3-12(11)24-9-13(15(18)21)25-16(17)22/h2-3,8,13H,4-7,9H2,1H3,(H2,17,22)/t13-/m0/s1
InChIKeySNONPKNWPRBKDP-ZDUSSCGKSA-N
MW349.34 g/mol
LogP-0.02
Rot. Bonds2

About [(3S)-5-methyl-7-(morpholine-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] carbamate

[(3S)-5-methyl-7-(morpholine-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] carbamate (PubChem CID 175596378) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is [(3S)-5-methyl-7-(morpholine-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] carbamate.

Molecular Properties

Compound Name[(3S)-5-methyl-7-(morpholine-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] carbamate
PubChem CID175596378
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name[(3S)-5-methyl-7-(morpholine-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] carbamate
SMILESCN1C(=O)[C@@H](OC(N)=O)COc2ccc(C(=O)N3CCOCC3)cc21
InChIInChI=1S/C16H19N3O6/c1-18-11-8-10(14(20)19-4-6-23-7-5-19)2-3-12(11)24-9-13(15(18)21)25-16(17)22/h2-3,8,13H,4-7,9H2,1H3,(H2,17,22)/t13-/m0/s1
InChIKeySNONPKNWPRBKDP-ZDUSSCGKSA-N
XLogP-0.02
TPSA111.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-5-methyl-7-(morpholine-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] carbamate with MolForge

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Related Compounds

[(3S)-7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] N-tert-butylcarbamate
CID 175596467
tert-butyl N-[(3S)-5-methyl-4-oxo-7-(piperidine-1-carbonyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 167516360
tert-butyl N-[(3S)-5-methyl-7-(4-methylpiperazine-1-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 167516234
7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 110764143
N-methyl-2-[(3S)-4-methyl-6-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]-N-propylacetamide
CID 95219499
(3,4-dimethoxyphenyl)-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)methanone
CID 4600615
7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82233135
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 110801473
benzyl 4-[(3S)-3-[1-carbamoyl-4-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonyl]piperazine-1-carboxylate
CID 175596405
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one
CID 110800893
1-(2,4-dimethyl-3-oxo-1,4-benzoxazine-7-carbonyl)piperidine-4-carboxamide
CID 110682939

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-methyl-7-(morpholine-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] carbamate?
The IUPAC name of [(3S)-5-methyl-7-(morpholine-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] carbamate (CID 175596378) is [(3S)-5-methyl-7-(morpholine-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] carbamate.
What is the SMILES notation for [(3S)-5-methyl-7-(morpholine-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] carbamate?
The canonical SMILES for [(3S)-5-methyl-7-(morpholine-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] carbamate is CN1C(=O)[C@@H](OC(N)=O)COc2ccc(C(=O)N3CCOCC3)cc21.
What is the InChIKey of [(3S)-5-methyl-7-(morpholine-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] carbamate?
The InChIKey is SNONPKNWPRBKDP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-18-11-8-10(14(20)19-4-6-23-7-5-19)2-3-12(11)24-9-13(15(18)21)25-16(17)22/h2-3,8,13H,4-7,9H2,1H3,(H2,17,22)/t13-/m0/s1.
What are the key properties of [(3S)-5-methyl-7-(morpholine-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] carbamate?
[(3S)-5-methyl-7-(morpholine-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] carbamate has a molecular weight of 349.34 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-methyl-7-(morpholine-4-carbonyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl] carbamate is sourced from PubChem (CID 175596378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).