(6S)-1-[(4-fluorophenyl)methyl]-6-(1-pyrimidin-2-ylpiperidin-4-yl)-5,6-dihydro-2H-azepin-7-one

C22H25FN4O — CID 92619964

IUPAC(6S)-1-[(4-fluorophenyl)methyl]-6-(1-pyrimidin-2-ylpiperidin-4-yl)-5,6-dihydro-2H-azepin-7-one
SMILESO=C1[C@H](C2CCN(c3ncccn3)CC2)CC=CCN1Cc1ccc(F)cc1
InChIInChI=1S/C22H25FN4O/c23-19-7-5-17(6-8-19)16-27-13-2-1-4-20(21(27)28)18-9-14-26(15-10-18)22-24-11-3-12-25-22/h1-3,5-8,11-12,18,20H,4,9-10,13-16H2/t20-/m0/s1
InChIKeyHPBPNVUTKUNBOF-FQEVSTJZSA-N
MW380.47 g/mol
LogP3.44
Rot. Bonds4

About (6S)-1-[(4-fluorophenyl)methyl]-6-(1-pyrimidin-2-ylpiperidin-4-yl)-5,6-dihydro-2H-azepin-7-one

(6S)-1-[(4-fluorophenyl)methyl]-6-(1-pyrimidin-2-ylpiperidin-4-yl)-5,6-dihydro-2H-azepin-7-one (PubChem CID 92619964) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is (6S)-1-[(4-fluorophenyl)methyl]-6-(1-pyrimidin-2-ylpiperidin-4-yl)-5,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name(6S)-1-[(4-fluorophenyl)methyl]-6-(1-pyrimidin-2-ylpiperidin-4-yl)-5,6-dihydro-2H-azepin-7-one
PubChem CID92619964
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name(6S)-1-[(4-fluorophenyl)methyl]-6-(1-pyrimidin-2-ylpiperidin-4-yl)-5,6-dihydro-2H-azepin-7-one
SMILESO=C1[C@H](C2CCN(c3ncccn3)CC2)CC=CCN1Cc1ccc(F)cc1
InChIInChI=1S/C22H25FN4O/c23-19-7-5-17(6-8-19)16-27-13-2-1-4-20(21(27)28)18-9-14-26(15-10-18)22-24-11-3-12-25-22/h1-3,5-8,11-12,18,20H,4,9-10,13-16H2/t20-/m0/s1
InChIKeyHPBPNVUTKUNBOF-FQEVSTJZSA-N
XLogP3.44
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-6-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one
CID 110260616
N-cyclohexyl-2-[4-[1-[(4-fluorophenyl)methyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]piperidin-1-yl]acetamide
CID 110260534
1-[(4-fluorophenyl)methyl]-6-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one
CID 110260571
(6S)-1-[(3-methoxyphenyl)methyl]-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-5,6-dihydro-2H-azepin-7-one
CID 92621448
N-[(4-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 43814859
(3R)-1-benzyl-3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]azepan-2-one
CID 92631686
1-[(4-fluorophenyl)methyl]azetidin-2-one
CID 175277158
(3R)-N-[(4-fluorophenyl)methyl]-1-pyrimidin-2-ylpyrrolidine-3-carboxamide
CID 95826652
1-(4-fluorophenyl)-3-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]pyrrolidine-2,5-dione
CID 2997082
2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23965140
(3aS,7aS)-2-[(6-fluoroquinolin-8-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98413768
1-[(4-fluorophenyl)methyl]-7-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane
CID 131660553

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(4-fluorophenyl)methyl]-6-(1-pyrimidin-2-ylpiperidin-4-yl)-5,6-dihydro-2H-azepin-7-one?
The IUPAC name of (6S)-1-[(4-fluorophenyl)methyl]-6-(1-pyrimidin-2-ylpiperidin-4-yl)-5,6-dihydro-2H-azepin-7-one (CID 92619964) is (6S)-1-[(4-fluorophenyl)methyl]-6-(1-pyrimidin-2-ylpiperidin-4-yl)-5,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for (6S)-1-[(4-fluorophenyl)methyl]-6-(1-pyrimidin-2-ylpiperidin-4-yl)-5,6-dihydro-2H-azepin-7-one?
The canonical SMILES for (6S)-1-[(4-fluorophenyl)methyl]-6-(1-pyrimidin-2-ylpiperidin-4-yl)-5,6-dihydro-2H-azepin-7-one is O=C1[C@H](C2CCN(c3ncccn3)CC2)CC=CCN1Cc1ccc(F)cc1.
What is the InChIKey of (6S)-1-[(4-fluorophenyl)methyl]-6-(1-pyrimidin-2-ylpiperidin-4-yl)-5,6-dihydro-2H-azepin-7-one?
The InChIKey is HPBPNVUTKUNBOF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25FN4O/c23-19-7-5-17(6-8-19)16-27-13-2-1-4-20(21(27)28)18-9-14-26(15-10-18)22-24-11-3-12-25-22/h1-3,5-8,11-12,18,20H,4,9-10,13-16H2/t20-/m0/s1.
What are the key properties of (6S)-1-[(4-fluorophenyl)methyl]-6-(1-pyrimidin-2-ylpiperidin-4-yl)-5,6-dihydro-2H-azepin-7-one?
(6S)-1-[(4-fluorophenyl)methyl]-6-(1-pyrimidin-2-ylpiperidin-4-yl)-5,6-dihydro-2H-azepin-7-one has a molecular weight of 380.47 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(4-fluorophenyl)methyl]-6-(1-pyrimidin-2-ylpiperidin-4-yl)-5,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 92619964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).