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

C25H29N5O3S — CID 56851871

IUPAC9-methoxy-3-[(1-phenylpyrazol-4-yl)methyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
SMILESCOc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(Cc1cnn(-c3ccccc3)c1)CC2
InChIInChI=1S/C25H29N5O3S/c1-33-22-15-23(31)29-10-9-27(17-19-16-26-30(18-19)20-5-3-2-4-6-20)8-7-21(29)24(22)25(32)28-11-13-34-14-12-28/h2-6,15-16,18H,7-14,17H2,1H3
InChIKeyNWNIEXBBNFRADE-UHFFFAOYSA-N
MW479.61 g/mol
LogP2.29
Rot. Bonds5

About 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

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 (PubChem CID 56851871) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-methoxy-3-[(1-phenylpyrazol-4-yl)methyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
PubChem CID56851871
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name9-methoxy-3-[(1-phenylpyrazol-4-yl)methyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
SMILESCOc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(Cc1cnn(-c3ccccc3)c1)CC2
InChIInChI=1S/C25H29N5O3S/c1-33-22-15-23(31)29-10-9-27(17-19-16-26-30(18-19)20-5-3-2-4-6-20)8-7-21(29)24(22)25(32)28-11-13-34-14-12-28/h2-6,15-16,18H,7-14,17H2,1H3
InChIKeyNWNIEXBBNFRADE-UHFFFAOYSA-N
XLogP2.29
TPSA72.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
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-(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-phenoxypropanoyl)-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 45225462
9-methoxy-3-[2-(1-methylpyrrol-3-yl)acetyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 126467242
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
methyl 3-[(1-methylpyrazol-4-yl)methyl]-7-oxo-9-propan-2-yloxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 126467400
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 97089117
N-[1-(2-methoxyphenyl)ethyl]-2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 71932804
2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 119135361
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(=O)n2c(c1C(=O)N1CCSCC1)CCN(Cc1cnn(-c3ccccc3)c1)CC2.
What is the InChIKey of 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?
The InChIKey is NWNIEXBBNFRADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-33-22-15-23(31)29-10-9-27(17-19-16-26-30(18-19)20-5-3-2-4-6-20)8-7-21(29)24(22)25(32)28-11-13-34-14-12-28/h2-6,15-16,18H,7-14,17H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 479.61 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56851871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).