ethyl 2-chloro-3-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate

C20H22ClNO4 — CID 158593535

IUPACethyl 2-chloro-3-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(C)cc1OCC2C(C)C
InChIInChI=1S/C20H22ClNO4/c1-5-25-20(24)14-9-22-16(8-18(14)23)13-7-15(21)12(4)6-19(13)26-10-17(22)11(2)3/h6-9,11,17H,5,10H2,1-4H3
InChIKeyHUSVAVUUDOYXFS-UHFFFAOYSA-N
MW375.85 g/mol
LogP4.24
Rot. Bonds3

About ethyl 2-chloro-3-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate

ethyl 2-chloro-3-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate (PubChem CID 158593535) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is ethyl 2-chloro-3-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-3-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate
PubChem CID158593535
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Nameethyl 2-chloro-3-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(C)cc1OCC2C(C)C
InChIInChI=1S/C20H22ClNO4/c1-5-25-20(24)14-9-22-16(8-18(14)23)13-7-15(21)12(4)6-19(13)26-10-17(22)11(2)3/h6-9,11,17H,5,10H2,1-4H3
InChIKeyHUSVAVUUDOYXFS-UHFFFAOYSA-N
XLogP4.24
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-chloro-3-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate with MolForge

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Related Compounds

ethyl (7R)-2,3,7-trimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate
CID 158392748
ethyl 10-chloro-9-(2-hydroxyethoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118284998
bis((7R)-2-acetyl-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid);ethyl (7R)-2-bromo-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate
CID 158063417
(7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139581881
10-acetyl-2-chloro-3-(2-ethylsulfanylethoxy)-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepin-11-one
CID 159112227
ethyl 10-chloro-2-oxo-9-[(3R)-oxolan-3-yl]oxy-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134224031
(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
ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 140879823
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
(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
(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
ethyl 10-chloro-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134223825

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate?
The IUPAC name of ethyl 2-chloro-3-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate (CID 158593535) is ethyl 2-chloro-3-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate.
What is the SMILES notation for ethyl 2-chloro-3-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate?
The canonical SMILES for ethyl 2-chloro-3-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(C)cc1OCC2C(C)C.
What is the InChIKey of ethyl 2-chloro-3-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate?
The InChIKey is HUSVAVUUDOYXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-5-25-20(24)14-9-22-16(8-18(14)23)13-7-15(21)12(4)6-19(13)26-10-17(22)11(2)3/h6-9,11,17H,5,10H2,1-4H3.
What are the key properties of ethyl 2-chloro-3-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate?
ethyl 2-chloro-3-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate has a molecular weight of 375.85 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate is sourced from PubChem (CID 158593535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).