[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone

C21H25FN4O — CID 134710595

IUPAC[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccnc1N1CCCN(c2ccc(F)cc2)CC1)N1CCCC1
InChIInChI=1S/C21H25FN4O/c22-17-6-8-18(9-7-17)24-13-4-14-25(16-15-24)20-19(5-3-10-23-20)21(27)26-11-1-2-12-26/h3,5-10H,1-2,4,11-16H2
InChIKeyVOZKSAOWUGOMIQ-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.17
Rot. Bonds3

About [2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone

[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 134710595) has the molecular formula C21H25FN4O and a molecular weight of 368.46 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID134710595
Molecular FormulaC21H25FN4O
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccnc1N1CCCN(c2ccc(F)cc2)CC1)N1CCCC1
InChIInChI=1S/C21H25FN4O/c22-17-6-8-18(9-7-17)24-13-4-14-25(16-15-24)20-19(5-3-10-23-20)21(27)26-11-1-2-12-26/h3,5-10H,1-2,4,11-16H2
InChIKeyVOZKSAOWUGOMIQ-UHFFFAOYSA-N
XLogP3.17
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-fluorophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 84575308
(4-phenylpiperazin-1-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 8934171
1-[4-(2-piperidin-1-ylpyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 56813825
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029905
[4-(4-fluorophenyl)piperazin-1-yl]-[2-[(3S)-3-phenylpiperazin-1-yl]-3-pyridinyl]methanone
CID 95104861
2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
CID 166195430
2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 136549310
phenyl-[4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazin-1-yl]methanone
CID 78806153
[4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 138383229
[4-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204404
(2-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 798980
2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile
CID 133328453

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone (CID 134710595) is [2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone is O=C(c1cccnc1N1CCCN(c2ccc(F)cc2)CC1)N1CCCC1.
What is the InChIKey of [2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is VOZKSAOWUGOMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O/c22-17-6-8-18(9-7-17)24-13-4-14-25(16-15-24)20-19(5-3-10-23-20)21(27)26-11-1-2-12-26/h3,5-10H,1-2,4,11-16H2.
What are the key properties of [2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 368.46 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 134710595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).