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

C22H24ClNO6 — CID 171351908

IUPAC(7R)-2-chloro-7-cyclobutyl-3-(3-methoxypropoxy)-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](C1CCC1)CO2
InChIInChI=1S/C22H24ClNO6/c1-28-6-3-7-29-21-10-20-14(8-16(21)23)17-9-19(25)15(22(26)27)11-24(17)18(12-30-20)13-4-2-5-13/h8-11,13,18H,2-7,12H2,1H3,(H,26,27)/t18-/m0/s1
InChIKeyRANWQCLIJPFZHG-SFHVURJKSA-N
MW433.89 g/mol
LogP4.02
Rot. Bonds7

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

(7R)-2-chloro-7-cyclobutyl-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 171351908) has the molecular formula C22H24ClNO6 and a molecular weight of 433.89 g/mol. Its IUPAC name is (7R)-2-chloro-7-cyclobutyl-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

Compound Name(7R)-2-chloro-7-cyclobutyl-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
PubChem CID171351908
Molecular FormulaC22H24ClNO6
Molecular Weight433.89 g/mol
Exact Mass433.13
IUPAC Name(7R)-2-chloro-7-cyclobutyl-3-(3-methoxypropoxy)-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](C1CCC1)CO2
InChIInChI=1S/C22H24ClNO6/c1-28-6-3-7-29-21-10-20-14(8-16(21)23)17-9-19(25)15(22(26)27)11-24(17)18(12-30-20)13-4-2-5-13/h8-11,13,18H,2-7,12H2,1H3,(H,26,27)/t18-/m0/s1
InChIKeyRANWQCLIJPFZHG-SFHVURJKSA-N
XLogP4.02
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 54.02
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-7-cyclobutyl-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The IUPAC name of (7R)-2-chloro-7-cyclobutyl-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 171351908) is (7R)-2-chloro-7-cyclobutyl-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.
What is the SMILES notation for (7R)-2-chloro-7-cyclobutyl-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The canonical SMILES for (7R)-2-chloro-7-cyclobutyl-3-(3-methoxypropoxy)-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](C1CCC1)CO2.
What is the InChIKey of (7R)-2-chloro-7-cyclobutyl-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The InChIKey is RANWQCLIJPFZHG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24ClNO6/c1-28-6-3-7-29-21-10-20-14(8-16(21)23)17-9-19(25)15(22(26)27)11-24(17)18(12-30-20)13-4-2-5-13/h8-11,13,18H,2-7,12H2,1H3,(H,26,27)/t18-/m0/s1.
What are the key properties of (7R)-2-chloro-7-cyclobutyl-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
(7R)-2-chloro-7-cyclobutyl-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 433.89 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-chloro-7-cyclobutyl-3-(3-methoxypropoxy)-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 171351908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).