1-[5-(2-fluorobenzoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one

C27H28FN5O3 — CID 26220473

IUPAC1-[5-(2-fluorobenzoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2nn(CCc3ccccc3)c3c2CN(C(=O)c2ccccc2F)CC3)CCN1
InChIInChI=1S/C27H28FN5O3/c28-22-9-5-4-8-20(22)26(35)32-14-11-23-21(18-32)25(27(36)31-15-12-24(34)29-13-17-31)30-33(23)16-10-19-6-2-1-3-7-19/h1-9H,10-18H2,(H,29,34)
InChIKeyNGFGWVSXDXVSRC-UHFFFAOYSA-N
MW489.55 g/mol
LogP2.43
Rot. Bonds5

About 1-[5-(2-fluorobenzoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one

1-[5-(2-fluorobenzoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one (PubChem CID 26220473) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 1-[5-(2-fluorobenzoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[5-(2-fluorobenzoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
PubChem CID26220473
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name1-[5-(2-fluorobenzoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2nn(CCc3ccccc3)c3c2CN(C(=O)c2ccccc2F)CC3)CCN1
InChIInChI=1S/C27H28FN5O3/c28-22-9-5-4-8-20(22)26(35)32-14-11-23-21(18-32)25(27(36)31-15-12-24(34)29-13-17-31)30-33(23)16-10-19-6-2-1-3-7-19/h1-9H,10-18H2,(H,29,34)
InChIKeyNGFGWVSXDXVSRC-UHFFFAOYSA-N
XLogP2.43
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(3,3-dimethylbutanoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 26227099
1-[5-(5-methylthiophene-2-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 26224554
1-[5-(2-cyclopentylacetyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 26227545
1-[5-[(2S)-butan-2-yl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 26219349
1-[5-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 26219960
4-[1-benzyl-5-(2-methylsulfanylpyridine-3-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
CID 26215448
[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 26227260
2,2-dimethyl-1-[3-(morpholine-4-carbonyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 26137509
4-[1-benzyl-5-[(2R)-spiro[2.5]octane-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
CID 26133114
4-[1-benzyl-5-[(1R)-2,2-diethylcyclopropanecarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
CID 26133109
(4-hydroxypiperidin-1-yl)-[1-(2-phenylethyl)-5-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methanone
CID 26215389
(2-methylpyrazol-3-yl)-[3-(morpholine-4-carbonyl)-1-(3-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 26222128

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorobenzoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[5-(2-fluorobenzoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one (CID 26220473) is 1-[5-(2-fluorobenzoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[5-(2-fluorobenzoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[5-(2-fluorobenzoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)c2nn(CCc3ccccc3)c3c2CN(C(=O)c2ccccc2F)CC3)CCN1.
What is the InChIKey of 1-[5-(2-fluorobenzoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one?
The InChIKey is NGFGWVSXDXVSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c28-22-9-5-4-8-20(22)26(35)32-14-11-23-21(18-32)25(27(36)31-15-12-24(34)29-13-17-31)30-33(23)16-10-19-6-2-1-3-7-19/h1-9H,10-18H2,(H,29,34).
What are the key properties of 1-[5-(2-fluorobenzoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one?
1-[5-(2-fluorobenzoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one has a molecular weight of 489.55 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorobenzoyl)-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 26220473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).