3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

C28H33N3O5 — CID 29253233

IUPAC3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
SMILESCCOc1cccc(CN2CCc3c(C(=O)NCc4ccccc4OC)c(OC)cc(=O)n3CC2)c1
InChIInChI=1S/C28H33N3O5/c1-4-36-22-10-7-8-20(16-22)19-30-13-12-23-27(25(35-3)17-26(32)31(23)15-14-30)28(33)29-18-21-9-5-6-11-24(21)34-2/h5-11,16-17H,4,12-15,18-19H2,1-3H3,(H,29,33)
InChIKeyNLNIPYHIRPEAGY-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.25
Rot. Bonds9

About 3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (PubChem CID 29253233) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.

Molecular Properties

Compound Name3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
PubChem CID29253233
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
SMILESCCOc1cccc(CN2CCc3c(C(=O)NCc4ccccc4OC)c(OC)cc(=O)n3CC2)c1
InChIInChI=1S/C28H33N3O5/c1-4-36-22-10-7-8-20(16-22)19-30-13-12-23-27(25(35-3)17-26(32)31(23)15-14-30)28(33)29-18-21-9-5-6-11-24(21)34-2/h5-11,16-17H,4,12-15,18-19H2,1-3H3,(H,29,33)
InChIKeyNLNIPYHIRPEAGY-UHFFFAOYSA-N
XLogP3.25
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3,4-dimethylphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 29150578
3-[(3,4-difluorophenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 29153461
9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(thiophen-3-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 31015936
9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(1,3-thiazol-2-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 26347330
N-[(3-ethoxyphenyl)methyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 122172075
9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(4-phenylbutan-2-yl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 45248499
9-methoxy-3-[(2-methoxyphenyl)methyl]-10-(4-methylpiperazine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 56852771
N-[(3-fluorophenyl)methyl]-9-methoxy-7-oxo-3-(3-phenylpropyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42213639
3-[(3-fluoro-4-methoxyphenyl)methyl]-9-methoxy-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 29087514
N-(furan-2-ylmethyl)-9-methoxy-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 26277561
9-methoxy-3-[(3-methylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 118755892
1-[(3-ethoxyphenyl)methyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 43920258

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The IUPAC name of 3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide (CID 29253233) is 3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide.
What is the SMILES notation for 3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The canonical SMILES for 3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is CCOc1cccc(CN2CCc3c(C(=O)NCc4ccccc4OC)c(OC)cc(=O)n3CC2)c1.
What is the InChIKey of 3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
The InChIKey is NLNIPYHIRPEAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-4-36-22-10-7-8-20(16-22)19-30-13-12-23-27(25(35-3)17-26(32)31(23)15-14-30)28(33)29-18-21-9-5-6-11-24(21)34-2/h5-11,16-17H,4,12-15,18-19H2,1-3H3,(H,29,33).
What are the key properties of 3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide?
3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxyphenyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide is sourced from PubChem (CID 29253233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).