(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

C21H23ClN2O5 — CID 139462147

IUPAC(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
SMILESCC(C)[C@@H]1COc2cc(N3CCOCC3)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C21H23ClN2O5/c1-12(2)18-11-29-20-9-17(23-3-5-28-6-4-23)15(22)7-13(20)16-8-19(25)14(21(26)27)10-24(16)18/h7-10,12,18H,3-6,11H2,1-2H3,(H,26,27)/t18-/m0/s1
InChIKeyUCUHHCQGYPJNDK-SFHVURJKSA-N
MW418.88 g/mol
LogP3.29
Rot. Bonds3

About (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

(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 (PubChem CID 139462147) has the molecular formula C21H23ClN2O5 and a molecular weight of 418.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139462147
Molecular FormulaC21H23ClN2O5
Molecular Weight418.88 g/mol
Exact Mass418.13
IUPAC Name(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
SMILESCC(C)[C@@H]1COc2cc(N3CCOCC3)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C21H23ClN2O5/c1-12(2)18-11-29-20-9-17(23-3-5-28-6-4-23)15(22)7-13(20)16-8-19(25)14(21(26)27)10-24(16)18/h7-10,12,18H,3-6,11H2,1-2H3,(H,26,27)/t18-/m0/s1
InChIKeyUCUHHCQGYPJNDK-SFHVURJKSA-N
XLogP3.29
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(7R)-3-hydroxy-2-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462160
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-cyclopropyl-3-ethoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 162187535
(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
(10R)-4-chloro-5-(2-methylpropoxy)-14-oxo-10-propan-2-yl-8-oxa-3,11-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,12-pentaene-13-carboxylic acid
CID 139462185
(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
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
10-acetyl-2-chloro-3-(2-ethylsulfanylethoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one
CID 159112227
2-chloro-7-cyclobutyl-3-methoxy-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139462075
2-chloro-3-(3-methoxypropoxy)-5-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 134223952
9,10-dimethoxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251739

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H]1COc2cc(N3CCOCC3)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (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?
The InChIKey is UCUHHCQGYPJNDK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23ClN2O5/c1-12(2)18-11-29-20-9-17(23-3-5-28-6-4-23)15(22)7-13(20)16-8-19(25)14(21(26)27)10-24(16)18/h7-10,12,18H,3-6,11H2,1-2H3,(H,26,27)/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.88 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139462147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).