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

C19H17ClF3NO5 — CID 139462298

IUPAC(7R)-2-chloro-11-oxo-7-propan-2-yl-3-(2,2,2-trifluoroethoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCC(C)[C@@H]1COc2cc(OCC(F)(F)F)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C19H17ClF3NO5/c1-9(2)14-7-28-16-5-17(29-8-19(21,22)23)12(20)3-10(16)13-4-15(25)11(18(26)27)6-24(13)14/h3-6,9,14H,7-8H2,1-2H3,(H,26,27)/t14-/m0/s1
InChIKeyMIJXTTLRAWIAFT-AWEZNQCLSA-N
MW431.79 g/mol
LogP4.40
Rot. Bonds4

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

(7R)-2-chloro-11-oxo-7-propan-2-yl-3-(2,2,2-trifluoroethoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 139462298) has the molecular formula C19H17ClF3NO5 and a molecular weight of 431.79 g/mol. Its IUPAC name is (7R)-2-chloro-11-oxo-7-propan-2-yl-3-(2,2,2-trifluoroethoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

Compound Name(7R)-2-chloro-11-oxo-7-propan-2-yl-3-(2,2,2-trifluoroethoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
PubChem CID139462298
Molecular FormulaC19H17ClF3NO5
Molecular Weight431.79 g/mol
Exact Mass431.07
IUPAC Name(7R)-2-chloro-11-oxo-7-propan-2-yl-3-(2,2,2-trifluoroethoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCC(C)[C@@H]1COc2cc(OCC(F)(F)F)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21
InChIInChI=1S/C19H17ClF3NO5/c1-9(2)14-7-28-16-5-17(29-8-19(21,22)23)12(20)3-10(16)13-4-15(25)11(18(26)27)6-24(13)14/h3-6,9,14H,7-8H2,1-2H3,(H,26,27)/t14-/m0/s1
InChIKeyMIJXTTLRAWIAFT-AWEZNQCLSA-N
XLogP4.40
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.79
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-chloro-11-oxo-7-propan-2-yl-3-(2,2,2-trifluoroethoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The IUPAC name of (7R)-2-chloro-11-oxo-7-propan-2-yl-3-(2,2,2-trifluoroethoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 139462298) is (7R)-2-chloro-11-oxo-7-propan-2-yl-3-(2,2,2-trifluoroethoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.
What is the SMILES notation for (7R)-2-chloro-11-oxo-7-propan-2-yl-3-(2,2,2-trifluoroethoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The canonical SMILES for (7R)-2-chloro-11-oxo-7-propan-2-yl-3-(2,2,2-trifluoroethoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is CC(C)[C@@H]1COc2cc(OCC(F)(F)F)c(Cl)cc2-c2cc(=O)c(C(=O)O)cn21.
What is the InChIKey of (7R)-2-chloro-11-oxo-7-propan-2-yl-3-(2,2,2-trifluoroethoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The InChIKey is MIJXTTLRAWIAFT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17ClF3NO5/c1-9(2)14-7-28-16-5-17(29-8-19(21,22)23)12(20)3-10(16)13-4-15(25)11(18(26)27)6-24(13)14/h3-6,9,14H,7-8H2,1-2H3,(H,26,27)/t14-/m0/s1.
What are the key properties of (7R)-2-chloro-11-oxo-7-propan-2-yl-3-(2,2,2-trifluoroethoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
(7R)-2-chloro-11-oxo-7-propan-2-yl-3-(2,2,2-trifluoroethoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 431.79 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-chloro-11-oxo-7-propan-2-yl-3-(2,2,2-trifluoroethoxy)-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 139462298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).