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

C18H18ClNO5 — CID 139462070

IUPAC(7S)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@@H](C(C)C)CO2
InChIInChI=1S/C18H18ClNO5/c1-9(2)14-8-25-16-6-17(24-3)12(19)4-10(16)13-5-15(21)11(18(22)23)7-20(13)14/h4-7,9,14H,8H2,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyMXBHXPYHQXGCEA-CQSZACIVSA-N
MW363.80 g/mol
LogP3.46
Rot. Bonds3

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

(7S)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (PubChem CID 139462070) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is (7S)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.

Molecular Properties

Compound Name(7S)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
PubChem CID139462070
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Name(7S)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
SMILESCOc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@@H](C(C)C)CO2
InChIInChI=1S/C18H18ClNO5/c1-9(2)14-8-25-16-6-17(24-3)12(19)4-10(16)13-5-15(21)11(18(22)23)7-20(13)14/h4-7,9,14H,8H2,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyMXBHXPYHQXGCEA-CQSZACIVSA-N
XLogP3.46
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The IUPAC name of (7S)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid (CID 139462070) is (7S)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid.
What is the SMILES notation for (7S)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The canonical SMILES for (7S)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is COc1cc2c(cc1Cl)-c1cc(=O)c(C(=O)O)cn1[C@@H](C(C)C)CO2.
What is the InChIKey of (7S)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
The InChIKey is MXBHXPYHQXGCEA-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18ClNO5/c1-9(2)14-8-25-16-6-17(24-3)12(19)4-10(16)13-5-15(21)11(18(22)23)7-20(13)14/h4-7,9,14H,8H2,1-3H3,(H,22,23)/t14-/m1/s1.
What are the key properties of (7S)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid?
(7S)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid has a molecular weight of 363.80 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-chloro-3-methoxy-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid is sourced from PubChem (CID 139462070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).