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

C21H24FN3O2 — CID 95560970

IUPAC(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(C(=O)c2ccncc2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H24FN3O2/c1-15(2)19-14-24(21(27)17-7-10-23-11-8-17)12-9-20(26)25(19)13-16-3-5-18(22)6-4-16/h3-8,10-11,15,19H,9,12-14H2,1-2H3/t19-/m0/s1
InChIKeyWXYOVENMNRBFCO-IBGZPJMESA-N
MW369.44 g/mol
LogP3.12
Rot. Bonds4

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

(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one (PubChem CID 95560970) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
PubChem CID95560970
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(C(=O)c2ccncc2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H24FN3O2/c1-15(2)19-14-24(21(27)17-7-10-23-11-8-17)12-9-20(26)25(19)13-16-3-5-18(22)6-4-16/h3-8,10-11,15,19H,9,12-14H2,1-2H3/t19-/m0/s1
InChIKeyWXYOVENMNRBFCO-IBGZPJMESA-N
XLogP3.12
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one (CID 95560970) is (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one is CC(C)[C@@H]1CN(C(=O)c2ccncc2)CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one?
The InChIKey is WXYOVENMNRBFCO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-15(2)19-14-24(21(27)17-7-10-23-11-8-17)12-9-20(26)25(19)13-16-3-5-18(22)6-4-16/h3-8,10-11,15,19H,9,12-14H2,1-2H3/t19-/m0/s1.
What are the key properties of (3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one?
(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one has a molecular weight of 369.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 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-(pyridine-4-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 95560970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).