1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one

C23H30FN3O — CID 95709171

IUPAC1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESCC(C)[C@@H]1CN(C(=O)CCc2ccncc2)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C23H30FN3O/c1-18(2)22-17-27(23(28)9-6-19-10-12-25-13-11-19)15-3-14-26(22)16-20-4-7-21(24)8-5-20/h4-5,7-8,10-13,18,22H,3,6,9,14-17H2,1-2H3/t22-/m0/s1
InChIKeyGNIXSMMVWZTGCZ-QFIPXVFZSA-N
MW383.51 g/mol
LogP3.91
Rot. Bonds6

About 1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one

1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one (PubChem CID 95709171) has the molecular formula C23H30FN3O and a molecular weight of 383.51 g/mol. Its IUPAC name is 1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
PubChem CID95709171
Molecular FormulaC23H30FN3O
Molecular Weight383.51 g/mol
Exact Mass383.24
IUPAC Name1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
SMILESCC(C)[C@@H]1CN(C(=O)CCc2ccncc2)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C23H30FN3O/c1-18(2)22-17-27(23(28)9-6-19-10-12-25-13-11-19)15-3-14-26(22)16-20-4-7-21(24)8-5-20/h4-5,7-8,10-13,18,22H,3,6,9,14-17H2,1-2H3/t22-/m0/s1
InChIKeyGNIXSMMVWZTGCZ-QFIPXVFZSA-N
XLogP3.91
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 ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 95502673
1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 95713710
1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-4-imidazol-1-ylbutan-1-one
CID 95549518
1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 95706995
1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione
CID 95551947
2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone
CID 95463785
N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide
CID 95562741
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 95476877
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70786553
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 56871767
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 95476377
3-[2-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 95554091

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one?
The IUPAC name of 1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one (CID 95709171) is 1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one?
The canonical SMILES for 1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one is CC(C)[C@@H]1CN(C(=O)CCc2ccncc2)CCCN1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one?
The InChIKey is GNIXSMMVWZTGCZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H30FN3O/c1-18(2)22-17-27(23(28)9-6-19-10-12-25-13-11-19)15-3-14-26(22)16-20-4-7-21(24)8-5-20/h4-5,7-8,10-13,18,22H,3,6,9,14-17H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one?
1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one has a molecular weight of 383.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 95709171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).