(7R)-2-chloro-3-(3-morpholin-4-ylpropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid

About (7R)-2-chloro-3-(3-morpholin-4-ylpropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid

(7R)-2-chloro-3-(3-morpholin-4-ylpropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 139462124) has the molecular formula C24H29ClN2O6 and a molecular weight of 476.96 g/mol. Its IUPAC name is (7R)-2-chloro-3-(3-morpholin-4-ylpropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

Compound Name	(7R)-2-chloro-3-(3-morpholin-4-ylpropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
PubChem CID	139462124
Molecular Formula	C24H29ClN2O6
Molecular Weight	476.96 g/mol
Exact Mass	476.17
IUPAC Name	(7R)-2-chloro-3-(3-morpholin-4-ylpropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILES	CC(C)[C@@H]1COc2cc(OCCCN3CCOCC3)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21
InChI	InChI=1S/C24H29ClN2O6/c1-15(2)20-14-33-22-12-23(32-7-3-4-26-5-8-31-9-6-26)18(25)10-16(22)19-11-21(28)17(24(29)30)13-27(19)20/h10-13,15,20H,3-9,14H2,1-2H3,(H,29,30)/t20-/m0/s1
InChIKey	NFFNEJBNCMKNMF-FQEVSTJZSA-N
XLogP	3.56
TPSA	90.23 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.96
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (7R)-2-chloro-3-(3-morpholin-4-ylpropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?

The IUPAC name of (7R)-2-chloro-3-(3-morpholin-4-ylpropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 139462124) is (7R)-2-chloro-3-(3-morpholin-4-ylpropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

What is the SMILES notation for (7R)-2-chloro-3-(3-morpholin-4-ylpropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?

The canonical SMILES for (7R)-2-chloro-3-(3-morpholin-4-ylpropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is CC(C)[C@@H]1COc2cc(OCCCN3CCOCC3)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21.

What is the InChIKey of (7R)-2-chloro-3-(3-morpholin-4-ylpropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?

The InChIKey is NFFNEJBNCMKNMF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29ClN2O6/c1-15(2)20-14-33-22-12-23(32-7-3-4-26-5-8-31-9-6-26)18(25)10-16(22)19-11-21(28)17(24(29)30)13-27(19)20/h10-13,15,20H,3-9,14H2,1-2H3,(H,29,30)/t20-/m0/s1.

What are the key properties of (7R)-2-chloro-3-(3-morpholin-4-ylpropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?

(7R)-2-chloro-3-(3-morpholin-4-ylpropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 476.96 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-2-chloro-3-(3-morpholin-4-ylpropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 139462124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).