[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

C22H31FN4O — CID 95543467

IUPAC[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCCN(Cc3ccc(F)cc3)[C@H](C(C)C)C2)n[nH]1
InChIInChI=1S/C22H31FN4O/c1-15(2)19-12-20(25-24-19)22(28)27-11-5-10-26(21(14-27)16(3)4)13-17-6-8-18(23)9-7-17/h6-9,12,15-16,21H,5,10-11,13-14H2,1-4H3,(H,24,25)/t21-/m0/s1
InChIKeyPGRUMAMLKKFWOA-NRFANRHFSA-N
MW386.52 g/mol
LogP4.04
Rot. Bonds5

About [(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone

[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (PubChem CID 95543467) has the molecular formula C22H31FN4O and a molecular weight of 386.52 g/mol. Its IUPAC name is [(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
PubChem CID95543467
Molecular FormulaC22H31FN4O
Molecular Weight386.52 g/mol
Exact Mass386.25
IUPAC Name[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCCN(Cc3ccc(F)cc3)[C@H](C(C)C)C2)n[nH]1
InChIInChI=1S/C22H31FN4O/c1-15(2)19-12-20(25-24-19)22(28)27-11-5-10-26(21(14-27)16(3)4)13-17-6-8-18(23)9-7-17/h6-9,12,15-16,21H,5,10-11,13-14H2,1-4H3,(H,24,25)/t21-/m0/s1
InChIKeyPGRUMAMLKKFWOA-NRFANRHFSA-N
XLogP4.04
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 95476377
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone
CID 56874994
(5-ethyl-4-methyl-1H-pyrazol-3-yl)-[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 56866261
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 56872303
[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]-(3-hydroxy-4-methylphenyl)methanone
CID 95539314
(4,6-dimethyl-3-pyridinyl)-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 95435579
[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 95539436
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 95476877
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 95552792
1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione
CID 95551947
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 56874829

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone (CID 95543467) is [(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is CC(C)c1cc(C(=O)N2CCCN(Cc3ccc(F)cc3)[C@H](C(C)C)C2)n[nH]1.
What is the InChIKey of [(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is PGRUMAMLKKFWOA-NRFANRHFSA-N. The full InChI is InChI=1S/C22H31FN4O/c1-15(2)19-12-20(25-24-19)22(28)27-11-5-10-26(21(14-27)16(3)4)13-17-6-8-18(23)9-7-17/h6-9,12,15-16,21H,5,10-11,13-14H2,1-4H3,(H,24,25)/t21-/m0/s1.
What are the key properties of [(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone?
[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 386.52 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 95543467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).