methyl (5R,10S)-2,7-dioxo-5-phenyl-5,8,9,10-tetrahydro-4H-pyrido[1,2-d][1,4]oxazepine-10-carboxylate

C17H17NO5 — CID 102279572

IUPACmethyl (5R,10S)-2,7-dioxo-5-phenyl-5,8,9,10-tetrahydro-4H-pyrido[1,2-d][1,4]oxazepine-10-carboxylate
SMILESCOC(=O)[C@H]1CCC(=O)N2C1=CC(=O)OC[C@H]2c1ccccc1
InChIInChI=1S/C17H17NO5/c1-22-17(21)12-7-8-15(19)18-13(12)9-16(20)23-10-14(18)11-5-3-2-4-6-11/h2-6,9,12,14H,7-8,10H2,1H3/t12-,14-/m0/s1
InChIKeyJIHFLKKUQITIOB-JSGCOSHPSA-N
MW315.32 g/mol
LogP1.58
Rot. Bonds2

About methyl (5R,10S)-2,7-dioxo-5-phenyl-5,8,9,10-tetrahydro-4H-pyrido[1,2-d][1,4]oxazepine-10-carboxylate

methyl (5R,10S)-2,7-dioxo-5-phenyl-5,8,9,10-tetrahydro-4H-pyrido[1,2-d][1,4]oxazepine-10-carboxylate (PubChem CID 102279572) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is methyl (5R,10S)-2,7-dioxo-5-phenyl-5,8,9,10-tetrahydro-4H-pyrido[1,2-d][1,4]oxazepine-10-carboxylate.

Molecular Properties

Compound Namemethyl (5R,10S)-2,7-dioxo-5-phenyl-5,8,9,10-tetrahydro-4H-pyrido[1,2-d][1,4]oxazepine-10-carboxylate
PubChem CID102279572
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Namemethyl (5R,10S)-2,7-dioxo-5-phenyl-5,8,9,10-tetrahydro-4H-pyrido[1,2-d][1,4]oxazepine-10-carboxylate
SMILESCOC(=O)[C@H]1CCC(=O)N2C1=CC(=O)OC[C@H]2c1ccccc1
InChIInChI=1S/C17H17NO5/c1-22-17(21)12-7-8-15(19)18-13(12)9-16(20)23-10-14(18)11-5-3-2-4-6-11/h2-6,9,12,14H,7-8,10H2,1H3/t12-,14-/m0/s1
InChIKeyJIHFLKKUQITIOB-JSGCOSHPSA-N
XLogP1.58
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (5R,10S)-2,7-dioxo-5-phenyl-5,8,9,10-tetrahydro-4H-pyrido[1,2-d][1,4]oxazepine-10-carboxylate 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

methyl (4R,9aS)-1,6-dioxo-4-phenyl-3,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 68650745
methyl (4R)-1,6-dioxo-4-phenyl-3,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 68650748
methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate
CID 101250290
methyl 2-oxo-3-phenylcyclopentane-1-carboxylate
CID 22173712
methyl (1R,5S)-2-oxo-1-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]bicyclo[3.1.0]hexane-6-carboxylate
CID 139254683
methyl 2-oxo-5-phenylcyclohexane-1-carboxylate
CID 77230423
(4S)-3-(3-methoxyphenyl)-4-phenyl-1,3-oxazolidin-2-one
CID 34179074
trans-methyl (1S,3S)-2-oxo-3-phenylcycloheptane-1-carboxylate
CID 129386150
methyl (5S)-2-oxo-5-phenyloxolane-3-carboxylate
CID 102111765
methyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate
CID 134971092
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-propan-2-ylbenzamide
CID 139263935

Frequently Asked Questions

What is the IUPAC name of methyl (5R,10S)-2,7-dioxo-5-phenyl-5,8,9,10-tetrahydro-4H-pyrido[1,2-d][1,4]oxazepine-10-carboxylate?
The IUPAC name of methyl (5R,10S)-2,7-dioxo-5-phenyl-5,8,9,10-tetrahydro-4H-pyrido[1,2-d][1,4]oxazepine-10-carboxylate (CID 102279572) is methyl (5R,10S)-2,7-dioxo-5-phenyl-5,8,9,10-tetrahydro-4H-pyrido[1,2-d][1,4]oxazepine-10-carboxylate.
What is the SMILES notation for methyl (5R,10S)-2,7-dioxo-5-phenyl-5,8,9,10-tetrahydro-4H-pyrido[1,2-d][1,4]oxazepine-10-carboxylate?
The canonical SMILES for methyl (5R,10S)-2,7-dioxo-5-phenyl-5,8,9,10-tetrahydro-4H-pyrido[1,2-d][1,4]oxazepine-10-carboxylate is COC(=O)[C@H]1CCC(=O)N2C1=CC(=O)OC[C@H]2c1ccccc1.
What is the InChIKey of methyl (5R,10S)-2,7-dioxo-5-phenyl-5,8,9,10-tetrahydro-4H-pyrido[1,2-d][1,4]oxazepine-10-carboxylate?
The InChIKey is JIHFLKKUQITIOB-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H17NO5/c1-22-17(21)12-7-8-15(19)18-13(12)9-16(20)23-10-14(18)11-5-3-2-4-6-11/h2-6,9,12,14H,7-8,10H2,1H3/t12-,14-/m0/s1.
What are the key properties of methyl (5R,10S)-2,7-dioxo-5-phenyl-5,8,9,10-tetrahydro-4H-pyrido[1,2-d][1,4]oxazepine-10-carboxylate?
methyl (5R,10S)-2,7-dioxo-5-phenyl-5,8,9,10-tetrahydro-4H-pyrido[1,2-d][1,4]oxazepine-10-carboxylate has a molecular weight of 315.32 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,10S)-2,7-dioxo-5-phenyl-5,8,9,10-tetrahydro-4H-pyrido[1,2-d][1,4]oxazepine-10-carboxylate is sourced from PubChem (CID 102279572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).