ethyl (7R)-2,3,7-trimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate

C19H21NO4 — CID 158392748

IUPACethyl (7R)-2,3,7-trimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(C)c(C)cc1OC[C@H]2C
InChIInChI=1S/C19H21NO4/c1-5-23-19(22)15-9-20-13(4)10-24-18-7-12(3)11(2)6-14(18)16(20)8-17(15)21/h6-9,13H,5,10H2,1-4H3/t13-/m1/s1
InChIKeyAHSVPEBWWOYLAK-CYBMUJFWSA-N
MW327.38 g/mol
LogP3.26
Rot. Bonds2

About ethyl (7R)-2,3,7-trimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate

ethyl (7R)-2,3,7-trimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate (PubChem CID 158392748) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl (7R)-2,3,7-trimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate.

Molecular Properties

Compound Nameethyl (7R)-2,3,7-trimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate
PubChem CID158392748
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Nameethyl (7R)-2,3,7-trimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(C)c(C)cc1OC[C@H]2C
InChIInChI=1S/C19H21NO4/c1-5-23-19(22)15-9-20-13(4)10-24-18-7-12(3)11(2)6-14(18)16(20)8-17(15)21/h6-9,13H,5,10H2,1-4H3/t13-/m1/s1
InChIKeyAHSVPEBWWOYLAK-CYBMUJFWSA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (7R)-2,3,7-trimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate with MolForge

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Related Compounds

ethyl 2-chloro-3-methyl-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate
CID 158593535
ethyl 6-hydroxy-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylate
CID 146180911
ethyl 5-methyl-2,9-dioxo-4,5-dihydro-1H-[1,3]thiazolo[4,5-a]quinolizine-8-carboxylate
CID 160880591
18-tert-butyl-6-hydroxy-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid;ethyl 18-tert-butyl-6-hydroxy-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylate
CID 157075504
ethyl 18-tert-butyl-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylate
CID 139462232
ethyl 6-ethyl-9-hydroxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118251974
ethyl (2S)-7-fluoro-6-iodo-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 90244338
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
ethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 121301617
ethyl 6-cyclopropyl-7,8-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylate
CID 15136244
ethyl (2S)-6-azido-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 14501373
(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

Frequently Asked Questions

What is the IUPAC name of ethyl (7R)-2,3,7-trimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate?
The IUPAC name of ethyl (7R)-2,3,7-trimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate (CID 158392748) is ethyl (7R)-2,3,7-trimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate.
What is the SMILES notation for ethyl (7R)-2,3,7-trimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate?
The canonical SMILES for ethyl (7R)-2,3,7-trimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(C)c(C)cc1OC[C@H]2C.
What is the InChIKey of ethyl (7R)-2,3,7-trimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate?
The InChIKey is AHSVPEBWWOYLAK-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21NO4/c1-5-23-19(22)15-9-20-13(4)10-24-18-7-12(3)11(2)6-14(18)16(20)8-17(15)21/h6-9,13H,5,10H2,1-4H3/t13-/m1/s1.
What are the key properties of ethyl (7R)-2,3,7-trimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate?
ethyl (7R)-2,3,7-trimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R)-2,3,7-trimethyl-11-oxo-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylate is sourced from PubChem (CID 158392748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).