benzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate

C22H24N2O4 — CID 102161990

IUPACbenzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate
SMILESO=C(N[C@H]1CCC[C@H]2OC[C@H](c3ccccc3)N2C1=O)OCc1ccccc1
InChIInChI=1S/C22H24N2O4/c25-21-18(23-22(26)28-14-16-8-3-1-4-9-16)12-7-13-20-24(21)19(15-27-20)17-10-5-2-6-11-17/h1-6,8-11,18-20H,7,12-15H2,(H,23,26)/t18-,19+,20+/m0/s1
InChIKeyUHPYBNNZPGAAQP-XUVXKRRUSA-N
MW380.44 g/mol
LogP3.39
Rot. Bonds4

About benzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate

benzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate (PubChem CID 102161990) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is benzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate
PubChem CID102161990
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namebenzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate
SMILESO=C(N[C@H]1CCC[C@H]2OC[C@H](c3ccccc3)N2C1=O)OCc1ccccc1
InChIInChI=1S/C22H24N2O4/c25-21-18(23-22(26)28-14-16-8-3-1-4-9-16)12-7-13-20-24(21)19(15-27-20)17-10-5-2-6-11-17/h1-6,8-11,18-20H,7,12-15H2,(H,23,26)/t18-,19+,20+/m0/s1
InChIKeyUHPYBNNZPGAAQP-XUVXKRRUSA-N
XLogP3.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(2R,3S,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate;benzyl N-[(2S,3R,6S,9aR)-3-benzyl-2-hydroxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate
CID 56672908
(3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58573005
benzyl N-[(3R,6R,7aS)-3-cyano-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-6-yl]carbamate
CID 46878653
benzyl (3S,7aR)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate
CID 10042687
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
(3R,6R,9aS)-6-benzyl-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-5-one
CID 102026028
methyl 2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 71228630
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
(4S,9aS)-8,8-dimethyl-5-oxo-4-(phenylmethoxycarbonylamino)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxylic acid
CID 169057988
benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
CID 101046018
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate?
The IUPAC name of benzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate (CID 102161990) is benzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate?
The canonical SMILES for benzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate is O=C(N[C@H]1CCC[C@H]2OC[C@H](c3ccccc3)N2C1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate?
The InChIKey is UHPYBNNZPGAAQP-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H24N2O4/c25-21-18(23-22(26)28-14-16-8-3-1-4-9-16)12-7-13-20-24(21)19(15-27-20)17-10-5-2-6-11-17/h1-6,8-11,18-20H,7,12-15H2,(H,23,26)/t18-,19+,20+/m0/s1.
What are the key properties of benzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate?
benzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate has a molecular weight of 380.44 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,6S,9aR)-5-oxo-3-phenyl-3,6,7,8,9,9a-hexahydro-2H-[1,3]oxazolo[3,2-a]azepin-6-yl]carbamate is sourced from PubChem (CID 102161990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).