(7S)-6,7-dimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid

C16H15NO4 — CID 159539775

IUPAC(7S)-6,7-dimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCC1Oc2ccccc2-c2cc(=O)c(C(=O)O)cn2[C@H]1C
InChIInChI=1S/C16H15NO4/c1-9-10(2)21-15-6-4-3-5-11(15)13-7-14(18)12(16(19)20)8-17(9)13/h3-10H,1-2H3,(H,19,20)/t9-,10?/m0/s1
InChIKeyQRTAUSMUJGSCOR-RGURZIINSA-N
MW285.30 g/mol
LogP2.56
Rot. Bonds1

About (7S)-6,7-dimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid

(7S)-6,7-dimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 159539775) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is (7S)-6,7-dimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

Compound Name(7S)-6,7-dimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
PubChem CID159539775
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name(7S)-6,7-dimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCC1Oc2ccccc2-c2cc(=O)c(C(=O)O)cn2[C@H]1C
InChIInChI=1S/C16H15NO4/c1-9-10(2)21-15-6-4-3-5-11(15)13-7-14(18)12(16(19)20)8-17(9)13/h3-10H,1-2H3,(H,19,20)/t9-,10?/m0/s1
InChIKeyQRTAUSMUJGSCOR-RGURZIINSA-N
XLogP2.56
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7S)-6,7-dimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid with MolForge

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Related Compounds

(6R)-9-bromo-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261769
(7R)-3-hydroxy-2-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462160
3-benzoyl-2-methyl-2,3-dihydrochromen-4-one
CID 3420665
11-bromo-6-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251927
(5S)-5-tert-butyl-12-(2-fluorophenyl)-9-oxo-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
CID 139328891
18-tert-butyl-6-methyl-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid
CID 146918129
cyclopentanamine;1-cyclopentyl-4-oxo-6-phenylpyridine-3-carboxylic acid
CID 70566061
6-(1,3-benzodioxol-5-yl)-1-cyclopropyl-4-oxopyridine-3-carboxylic acid
CID 13209210
2-chloro-6-(3-fluorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
CID 146330363
(2S,3R)-3-bromo-2-methyl-2,3-dihydrochromen-4-one
CID 15266075
methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate
CID 14887955
9,10-dimethoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251739

Frequently Asked Questions

What is the IUPAC name of (7S)-6,7-dimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The IUPAC name of (7S)-6,7-dimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 159539775) is (7S)-6,7-dimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.
What is the SMILES notation for (7S)-6,7-dimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The canonical SMILES for (7S)-6,7-dimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is CC1Oc2ccccc2-c2cc(=O)c(C(=O)O)cn2[C@H]1C.
What is the InChIKey of (7S)-6,7-dimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The InChIKey is QRTAUSMUJGSCOR-RGURZIINSA-N. The full InChI is InChI=1S/C16H15NO4/c1-9-10(2)21-15-6-4-3-5-11(15)13-7-14(18)12(16(19)20)8-17(9)13/h3-10H,1-2H3,(H,19,20)/t9-,10?/m0/s1.
What are the key properties of (7S)-6,7-dimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
(7S)-6,7-dimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-6,7-dimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 159539775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).