methyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate

C15H17NO4 — CID 131740729

IUPACmethyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2COc3ccccc3C(=O)N2C1
InChIInChI=1S/C15H17NO4/c1-19-15(18)10-6-7-11-9-20-13-5-3-2-4-12(13)14(17)16(11)8-10/h2-5,10-11H,6-9H2,1H3/t10-,11-/m0/s1
InChIKeyJBVHVNUXTYHMID-QWRGUYRKSA-N
MW275.30 g/mol
LogP1.47
Rot. Bonds1

About methyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate

methyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate (PubChem CID 131740729) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate.

Molecular Properties

Compound Namemethyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate
PubChem CID131740729
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2COc3ccccc3C(=O)N2C1
InChIInChI=1S/C15H17NO4/c1-19-15(18)10-6-7-11-9-20-13-5-3-2-4-12(13)14(17)16(11)8-10/h2-5,10-11H,6-9H2,1H3/t10-,11-/m0/s1
InChIKeyJBVHVNUXTYHMID-QWRGUYRKSA-N
XLogP1.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate with MolForge

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Related Compounds

(6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylic acid
CID 86691954
[(Z)-[amino-(4-chloro-1H-pyrrol-2-yl)methylidene]amino] 12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate
CID 136629877
(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69061312
3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate
CID 162341751
methyl (3S,9aR)-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-3-carboxylate
CID 90283116
4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepine-3-carboxylic acid
CID 84623806
methyl 3-methyl-2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)butanoate
CID 11991375
methyl (2S)-4-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94014506
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
methyl 1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidine-4-carboxylate
CID 82186516
6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 170308294
2-O-(1,3-dioxoisoindol-2-yl) 5-O-methyl (2S,5R)-oxolane-2,5-dicarboxylate
CID 178202360

Frequently Asked Questions

What is the IUPAC name of methyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate?
The IUPAC name of methyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate (CID 131740729) is methyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate.
What is the SMILES notation for methyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate?
The canonical SMILES for methyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate is COC(=O)[C@H]1CC[C@H]2COc3ccccc3C(=O)N2C1.
What is the InChIKey of methyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate?
The InChIKey is JBVHVNUXTYHMID-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-15(18)10-6-7-11-9-20-13-5-3-2-4-12(13)14(17)16(11)8-10/h2-5,10-11H,6-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of methyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate?
methyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylate is sourced from PubChem (CID 131740729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).