(6R)-1-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one

C23H24FN5O2 — CID 92618985

IUPAC(6R)-1-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
SMILESCN1CCN(C(=O)c2cc(-c3ccc(F)cc3)n(C)n2)C[C@@H](Cc2ccccn2)C1=O
InChIInChI=1S/C23H24FN5O2/c1-27-11-12-29(15-17(22(27)30)13-19-5-3-4-10-25-19)23(31)20-14-21(28(2)26-20)16-6-8-18(24)9-7-16/h3-10,14,17H,11-13,15H2,1-2H3/t17-/m1/s1
InChIKeyQSVYRRSLVHMGNK-QGZVFWFLSA-N
MW421.48 g/mol
LogP2.39
Rot. Bonds4

About (6R)-1-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one

(6R)-1-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one (PubChem CID 92618985) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is (6R)-1-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-1-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
PubChem CID92618985
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name(6R)-1-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
SMILESCN1CCN(C(=O)c2cc(-c3ccc(F)cc3)n(C)n2)C[C@@H](Cc2ccccn2)C1=O
InChIInChI=1S/C23H24FN5O2/c1-27-11-12-29(15-17(22(27)30)13-19-5-3-4-10-25-19)23(31)20-14-21(28(2)26-20)16-6-8-18(24)9-7-16/h3-10,14,17H,11-13,15H2,1-2H3/t17-/m1/s1
InChIKeyQSVYRRSLVHMGNK-QGZVFWFLSA-N
XLogP2.39
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one?
The IUPAC name of (6R)-1-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one (CID 92618985) is (6R)-1-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-1-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one?
The canonical SMILES for (6R)-1-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one is CN1CCN(C(=O)c2cc(-c3ccc(F)cc3)n(C)n2)C[C@@H](Cc2ccccn2)C1=O.
What is the InChIKey of (6R)-1-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one?
The InChIKey is QSVYRRSLVHMGNK-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-27-11-12-29(15-17(22(27)30)13-19-5-3-4-10-25-19)23(31)20-14-21(28(2)26-20)16-6-8-18(24)9-7-16/h3-10,14,17H,11-13,15H2,1-2H3/t17-/m1/s1.
What are the key properties of (6R)-1-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one?
(6R)-1-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one has a molecular weight of 421.48 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 92618985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).