2-chloro-7-cyclobutyl-3-methoxy-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid

C19H18ClNO5 — CID 139462075

IUPAC2-chloro-7-cyclobutyl-3-methoxy-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1C(C1CCC1)CO2
InChIInChI=1S/C19H18ClNO5/c1-25-18-7-17-11(5-13(18)20)14-6-16(22)12(19(23)24)8-21(14)15(9-26-17)10-3-2-4-10/h5-8,10,15H,2-4,9H2,1H3,(H,23,24)
InChIKeyQEJXEQSSBMOYOB-UHFFFAOYSA-N
MW375.81 g/mol
LogP3.61
Rot. Bonds3

About 2-chloro-7-cyclobutyl-3-methoxy-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid

2-chloro-7-cyclobutyl-3-methoxy-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 139462075) has the molecular formula C19H18ClNO5 and a molecular weight of 375.81 g/mol. Its IUPAC name is 2-chloro-7-cyclobutyl-3-methoxy-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

Compound Name2-chloro-7-cyclobutyl-3-methoxy-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
PubChem CID139462075
Molecular FormulaC19H18ClNO5
Molecular Weight375.81 g/mol
Exact Mass375.09
IUPAC Name2-chloro-7-cyclobutyl-3-methoxy-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1C(C1CCC1)CO2
InChIInChI=1S/C19H18ClNO5/c1-25-18-7-17-11(5-13(18)20)14-6-16(22)12(19(23)24)8-21(14)15(9-26-17)10-3-2-4-10/h5-8,10,15H,2-4,9H2,1H3,(H,23,24)
InChIKeyQEJXEQSSBMOYOB-UHFFFAOYSA-N
XLogP3.61
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-7-cyclobutyl-3-methoxy-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid with MolForge

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Related Compounds

(7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139581881
6-cyclobutyl-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251876
4-chloro-5-methoxy-14-oxo-10-propan-2-yl-8-oxa-6,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
CID 139462293
(7R)-2-chloro-3-morpholin-4-yl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462147
(7R)-2-cyclopropyl-3-ethoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 162187535
methyl N-[(10-acetyl-2-chloro-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-3-yl)oxymethyl]carbamate
CID 170048043
(7R)-3-(cyclopropylmethoxy)-2-ethyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462567
(7R)-3-(3-methoxypropoxy)-2-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462332
4-chloro-5-methoxy-14-oxo-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
CID 146742018
(7R)-2-ethyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462162
2-chloro-6-(3-chlorophenyl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
CID 146330417
(6R)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid;(6S)-2-chloro-6-(5-chlorothiophen-2-yl)-3-(3-methoxypropoxy)-10-oxo-6H-pyrido[1,2-c][1,3]benzoxazine-9-carboxylic acid
CID 159038444

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-cyclobutyl-3-methoxy-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The IUPAC name of 2-chloro-7-cyclobutyl-3-methoxy-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 139462075) is 2-chloro-7-cyclobutyl-3-methoxy-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.
What is the SMILES notation for 2-chloro-7-cyclobutyl-3-methoxy-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The canonical SMILES for 2-chloro-7-cyclobutyl-3-methoxy-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is COc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1C(C1CCC1)CO2.
What is the InChIKey of 2-chloro-7-cyclobutyl-3-methoxy-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The InChIKey is QEJXEQSSBMOYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO5/c1-25-18-7-17-11(5-13(18)20)14-6-16(22)12(19(23)24)8-21(14)15(9-26-17)10-3-2-4-10/h5-8,10,15H,2-4,9H2,1H3,(H,23,24).
What are the key properties of 2-chloro-7-cyclobutyl-3-methoxy-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
2-chloro-7-cyclobutyl-3-methoxy-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 375.81 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-cyclobutyl-3-methoxy-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 139462075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).