9-methoxy-3-[(3-methylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one

C23H29N3O3 — CID 118755892

IUPAC9-methoxy-3-[(3-methylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
SMILESCOc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(Cc1cccc(C)c1)CC2
InChIInChI=1S/C23H29N3O3/c1-17-6-5-7-18(14-17)16-24-11-8-19-22(23(28)25-9-3-4-10-25)20(29-2)15-21(27)26(19)13-12-24/h5-7,14-15H,3-4,8-13,16H2,1-2H3
InChIKeyDVCOVDINPMLQAI-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.46
Rot. Bonds4

About 9-methoxy-3-[(3-methylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one

9-methoxy-3-[(3-methylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one (PubChem CID 118755892) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 9-methoxy-3-[(3-methylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name9-methoxy-3-[(3-methylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
PubChem CID118755892
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name9-methoxy-3-[(3-methylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
SMILESCOc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(Cc1cccc(C)c1)CC2
InChIInChI=1S/C23H29N3O3/c1-17-6-5-7-18(14-17)16-24-11-8-19-22(23(28)25-9-3-4-10-25)20(29-2)15-21(27)26(19)13-12-24/h5-7,14-15H,3-4,8-13,16H2,1-2H3
InChIKeyDVCOVDINPMLQAI-UHFFFAOYSA-N
XLogP2.46
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-methoxy-10-(pyrrolidine-1-carbonyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 29256696
3-(9H-fluoren-2-ylmethyl)-9-methoxy-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 29152685
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
10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 42165941
9-methoxy-3-[(1-phenylpyrazol-4-yl)methyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 56851871
methyl 1-[3-(2,3-dihydro-1-benzofuran-5-ylmethyl)-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]piperidine-2-carboxylate
CID 45218924
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
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134001201
9-methoxy-10-(3-oxopiperazine-1-carbonyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 26322102
methyl (2S)-1-[3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carbonyl]pyrrolidine-2-carboxylate
CID 26282657
2-methoxy-1-(4-prop-2-enylpiperazine-1-carbonyl)-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepin-4-one
CID 122172111
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

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3-[(3-methylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
The IUPAC name of 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) is 9-methoxy-3-[(3-methylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one.
What is the SMILES notation for 9-methoxy-3-[(3-methylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
The canonical SMILES for 9-methoxy-3-[(3-methylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one is COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(Cc1cccc(C)c1)CC2.
What is the InChIKey of 9-methoxy-3-[(3-methylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
The InChIKey is DVCOVDINPMLQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-17-6-5-7-18(14-17)16-24-11-8-19-22(23(28)25-9-3-4-10-25)20(29-2)15-21(27)26(19)13-12-24/h5-7,14-15H,3-4,8-13,16H2,1-2H3.
What are the key properties of 9-methoxy-3-[(3-methylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
9-methoxy-3-[(3-methylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one has a molecular weight of 395.50 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-3-[(3-methylphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one is sourced from PubChem (CID 118755892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).