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

C24H22ClNO6 — CID 171355474

IUPAC(7R)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-phenyl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCOCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](c1ccccc1)CO2
InChIInChI=1S/C24H22ClNO6/c1-30-8-5-9-31-23-12-22-16(10-18(23)25)19-11-21(27)17(24(28)29)13-26(19)20(14-32-22)15-6-3-2-4-7-15/h2-4,6-7,10-13,20H,5,8-9,14H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyHUSKLZOLWRWWBA-FQEVSTJZSA-N
MW455.89 g/mol
LogP4.26
Rot. Bonds7

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

(7R)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-phenyl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 171355474) has the molecular formula C24H22ClNO6 and a molecular weight of 455.89 g/mol. Its IUPAC name is (7R)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-phenyl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

Compound Name(7R)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-phenyl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
PubChem CID171355474
Molecular FormulaC24H22ClNO6
Molecular Weight455.89 g/mol
Exact Mass455.11
IUPAC Name(7R)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-phenyl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCOCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](c1ccccc1)CO2
InChIInChI=1S/C24H22ClNO6/c1-30-8-5-9-31-23-12-22-16(10-18(23)25)19-11-21(27)17(24(28)29)13-26(19)20(14-32-22)15-6-3-2-4-7-15/h2-4,6-7,10-13,20H,5,8-9,14H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyHUSKLZOLWRWWBA-FQEVSTJZSA-N
XLogP4.26
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.89
LogP ≤ 54.26
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)-11-oxo-7-phenyl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The IUPAC name of (7R)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-phenyl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 171355474) is (7R)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-phenyl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.
What is the SMILES notation for (7R)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-phenyl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The canonical SMILES for (7R)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-phenyl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@H](c1ccccc1)CO2.
What is the InChIKey of (7R)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-phenyl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The InChIKey is HUSKLZOLWRWWBA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22ClNO6/c1-30-8-5-9-31-23-12-22-16(10-18(23)25)19-11-21(27)17(24(28)29)13-26(19)20(14-32-22)15-6-3-2-4-7-15/h2-4,6-7,10-13,20H,5,8-9,14H2,1H3,(H,28,29)/t20-/m0/s1.
What are the key properties of (7R)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-phenyl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
(7R)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-phenyl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 455.89 g/mol, XLogP of 4.26, 7 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)-11-oxo-7-phenyl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 171355474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).