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

C14H15NO4 — CID 86691954

IUPAC(6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H]2COc3ccccc3C(=O)N2C1
InChIInChI=1S/C14H15NO4/c16-13-11-3-1-2-4-12(11)19-8-10-6-5-9(14(17)18)7-15(10)13/h1-4,9-10H,5-8H2,(H,17,18)/t9-,10-/m0/s1
InChIKeyUBVKSVPDAFVQNH-UWVGGRQHSA-N
MW261.28 g/mol
LogP1.38
Rot. Bonds1

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

(6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylic acid (PubChem CID 86691954) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylic acid.

Molecular Properties

Compound Name(6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylic acid
PubChem CID86691954
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H]2COc3ccccc3C(=O)N2C1
InChIInChI=1S/C14H15NO4/c16-13-11-3-1-2-4-12(11)19-8-10-6-5-9(14(17)18)7-15(10)13/h1-4,9-10H,5-8H2,(H,17,18)/t9-,10-/m0/s1
InChIKeyUBVKSVPDAFVQNH-UWVGGRQHSA-N
XLogP1.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylic acid?
The IUPAC name of (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylic acid (CID 86691954) is (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylic acid.
What is the SMILES notation for (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylic acid?
The canonical SMILES for (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylic acid is O=C(O)[C@H]1CC[C@H]2COc3ccccc3C(=O)N2C1.
What is the InChIKey of (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylic acid?
The InChIKey is UBVKSVPDAFVQNH-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H15NO4/c16-13-11-3-1-2-4-12(11)19-8-10-6-5-9(14(17)18)7-15(10)13/h1-4,9-10H,5-8H2,(H,17,18)/t9-,10-/m0/s1.
What are the key properties of (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylic acid?
(6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,9S)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazepine-9-carboxylic acid is sourced from PubChem (CID 86691954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).