(3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

C23H30FN3O — CID 95476993

IUPAC(3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCCc1ccc(CN2CCC(=O)N(Cc3ccc(F)cc3)[C@H](C(C)C)C2)nc1
InChIInChI=1S/C23H30FN3O/c1-4-18-7-10-21(25-13-18)15-26-12-11-23(28)27(22(16-26)17(2)3)14-19-5-8-20(24)9-6-19/h5-10,13,17,22H,4,11-12,14-16H2,1-3H3/t22-/m0/s1
InChIKeyZDDUJCBGESMWND-QFIPXVFZSA-N
MW383.51 g/mol
LogP4.04
Rot. Bonds6

About (3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

(3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95476993) has the molecular formula C23H30FN3O and a molecular weight of 383.51 g/mol. Its IUPAC name is (3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95476993
Molecular FormulaC23H30FN3O
Molecular Weight383.51 g/mol
Exact Mass383.24
IUPAC Name(3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCCc1ccc(CN2CCC(=O)N(Cc3ccc(F)cc3)[C@H](C(C)C)C2)nc1
InChIInChI=1S/C23H30FN3O/c1-4-18-7-10-21(25-13-18)15-26-12-11-23(28)27(22(16-26)17(2)3)14-19-5-8-20(24)9-6-19/h5-10,13,17,22H,4,11-12,14-16H2,1-3H3/t22-/m0/s1
InChIKeyZDDUJCBGESMWND-QFIPXVFZSA-N
XLogP4.04
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95550370
4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56866991
(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one
CID 95399005
4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56875684
(3R)-4-[(4-fluorophenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95539488
(3S)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95558752
(3R)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95561159
(3R)-4-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95558414
4-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56879089
(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95552861
4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
CID 56880965
4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56871277

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 95476993) is (3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is CCc1ccc(CN2CCC(=O)N(Cc3ccc(F)cc3)[C@H](C(C)C)C2)nc1.
What is the InChIKey of (3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is ZDDUJCBGESMWND-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H30FN3O/c1-4-18-7-10-21(25-13-18)15-26-12-11-23(28)27(22(16-26)17(2)3)14-19-5-8-20(24)9-6-19/h5-10,13,17,22H,4,11-12,14-16H2,1-3H3/t22-/m0/s1.
What are the key properties of (3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
(3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 383.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95476993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).