(3S)-4-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one

C21H32FN3O — CID 95455878

IUPAC(3S)-4-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(C2CCN(C)CC2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H32FN3O/c1-16(2)20-15-24(19-8-11-23(3)12-9-19)13-10-21(26)25(20)14-17-4-6-18(22)7-5-17/h4-7,16,19-20H,8-15H2,1-3H3/t20-/m1/s1
InChIKeyLUPXPTSBZAODKV-HXUWFJFHSA-N
MW361.50 g/mol
LogP2.98
Rot. Bonds4

About (3S)-4-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one

(3S)-4-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95455878) has the molecular formula C21H32FN3O and a molecular weight of 361.50 g/mol. Its IUPAC name is (3S)-4-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95455878
Molecular FormulaC21H32FN3O
Molecular Weight361.50 g/mol
Exact Mass361.25
IUPAC Name(3S)-4-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(C2CCN(C)CC2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H32FN3O/c1-16(2)20-15-24(19-8-11-23(3)12-9-19)13-10-21(26)25(20)14-17-4-6-18(22)7-5-17/h4-7,16,19-20H,8-15H2,1-3H3/t20-/m1/s1
InChIKeyLUPXPTSBZAODKV-HXUWFJFHSA-N
XLogP2.98
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one (CID 95455878) is (3S)-4-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one is CC(C)[C@H]1CN(C2CCN(C)CC2)CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (3S)-4-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is LUPXPTSBZAODKV-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H32FN3O/c1-16(2)20-15-24(19-8-11-23(3)12-9-19)13-10-21(26)25(20)14-17-4-6-18(22)7-5-17/h4-7,16,19-20H,8-15H2,1-3H3/t20-/m1/s1.
What are the key properties of (3S)-4-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one?
(3S)-4-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 361.50 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95455878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).