(7R)-2-chloro-3-(3-methoxypropoxy)-7-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid

C19H20ClNO6 — CID 171345401

IUPAC(7R)-2-chloro-3-(3-methoxypropoxy)-7-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCOCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](C)CO2
InChIInChI=1S/C19H20ClNO6/c1-11-10-27-17-8-18(26-5-3-4-25-2)14(20)6-12(17)15-7-16(22)13(19(23)24)9-21(11)15/h6-9,11H,3-5,10H2,1-2H3,(H,23,24)/t11-/m1/s1
InChIKeyXQDLDJXSNCAPJL-LLVKDONJSA-N
MW393.82 g/mol
LogP3.24
Rot. Bonds6

About (7R)-2-chloro-3-(3-methoxypropoxy)-7-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid

(7R)-2-chloro-3-(3-methoxypropoxy)-7-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 171345401) has the molecular formula C19H20ClNO6 and a molecular weight of 393.82 g/mol. Its IUPAC name is (7R)-2-chloro-3-(3-methoxypropoxy)-7-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

Compound Name(7R)-2-chloro-3-(3-methoxypropoxy)-7-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
PubChem CID171345401
Molecular FormulaC19H20ClNO6
Molecular Weight393.82 g/mol
Exact Mass393.10
IUPAC Name(7R)-2-chloro-3-(3-methoxypropoxy)-7-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCOCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](C)CO2
InChIInChI=1S/C19H20ClNO6/c1-11-10-27-17-8-18(26-5-3-4-25-2)14(20)6-12(17)15-7-16(22)13(19(23)24)9-21(11)15/h6-9,11H,3-5,10H2,1-2H3,(H,23,24)/t11-/m1/s1
InChIKeyXQDLDJXSNCAPJL-LLVKDONJSA-N
XLogP3.24
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-chloro-3-(3-methoxypropoxy)-7-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The IUPAC name of (7R)-2-chloro-3-(3-methoxypropoxy)-7-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 171345401) is (7R)-2-chloro-3-(3-methoxypropoxy)-7-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.
What is the SMILES notation for (7R)-2-chloro-3-(3-methoxypropoxy)-7-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The canonical SMILES for (7R)-2-chloro-3-(3-methoxypropoxy)-7-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](C)CO2.
What is the InChIKey of (7R)-2-chloro-3-(3-methoxypropoxy)-7-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The InChIKey is XQDLDJXSNCAPJL-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20ClNO6/c1-11-10-27-17-8-18(26-5-3-4-25-2)14(20)6-12(17)15-7-16(22)13(19(23)24)9-21(11)15/h6-9,11H,3-5,10H2,1-2H3,(H,23,24)/t11-/m1/s1.
What are the key properties of (7R)-2-chloro-3-(3-methoxypropoxy)-7-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
(7R)-2-chloro-3-(3-methoxypropoxy)-7-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 393.82 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-chloro-3-(3-methoxypropoxy)-7-methyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 171345401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).