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

C24H29N3O5S — CID 45225462

IUPAC9-methoxy-3-(2-phenoxypropanoyl)-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
SMILESCOc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(C(=O)C(C)Oc1ccccc1)CC2
InChIInChI=1S/C24H29N3O5S/c1-17(32-18-6-4-3-5-7-18)23(29)25-9-8-19-22(24(30)26-12-14-33-15-13-26)20(31-2)16-21(28)27(19)11-10-25/h3-7,16-17H,8-15H2,1-2H3
InChIKeyNIBVGAWDFLBUPD-UHFFFAOYSA-N
MW471.58 g/mol
LogP1.90
Rot. Bonds5

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

9-methoxy-3-(2-phenoxypropanoyl)-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one (PubChem CID 45225462) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 9-methoxy-3-(2-phenoxypropanoyl)-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name9-methoxy-3-(2-phenoxypropanoyl)-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
PubChem CID45225462
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name9-methoxy-3-(2-phenoxypropanoyl)-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
SMILESCOc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(C(=O)C(C)Oc1ccccc1)CC2
InChIInChI=1S/C24H29N3O5S/c1-17(32-18-6-4-3-5-7-18)23(29)25-9-8-19-22(24(30)26-12-14-33-15-13-26)20(31-2)16-21(28)27(19)11-10-25/h3-7,16-17H,8-15H2,1-2H3
InChIKeyNIBVGAWDFLBUPD-UHFFFAOYSA-N
XLogP1.90
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-[(2S)-2-morpholin-4-ylpropanoyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 29219546
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
3-[(2R)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]oxybenzonitrile
CID 94199628
N-[(1R)-1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(2-methylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42163698
1-(4-benzoylpiperazin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 18112386
(2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 93477996
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
3-[2-(benzotriazol-2-yl)acetyl]-9-methoxy-N-(3-methylbutyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42347745
2-(3,5-dimethoxyphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 17395855
2-(2-methoxyphenoxy)-1-[4-[2-(2-methoxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981257
(2R)-1-(4-methylpiperidin-1-yl)-2-phenoxypropan-1-one
CID 670229
3-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-9-methoxy-7-oxo-N-(thiophen-2-ylmethyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42324177

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-3-(2-phenoxypropanoyl)-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
The IUPAC name of 9-methoxy-3-(2-phenoxypropanoyl)-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one (CID 45225462) is 9-methoxy-3-(2-phenoxypropanoyl)-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one.
What is the SMILES notation for 9-methoxy-3-(2-phenoxypropanoyl)-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
The canonical SMILES for 9-methoxy-3-(2-phenoxypropanoyl)-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one is COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(C(=O)C(C)Oc1ccccc1)CC2.
What is the InChIKey of 9-methoxy-3-(2-phenoxypropanoyl)-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
The InChIKey is NIBVGAWDFLBUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-17(32-18-6-4-3-5-7-18)23(29)25-9-8-19-22(24(30)26-12-14-33-15-13-26)20(31-2)16-21(28)27(19)11-10-25/h3-7,16-17H,8-15H2,1-2H3.
What are the key properties of 9-methoxy-3-(2-phenoxypropanoyl)-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
9-methoxy-3-(2-phenoxypropanoyl)-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one has a molecular weight of 471.58 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-3-(2-phenoxypropanoyl)-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one is sourced from PubChem (CID 45225462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).