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

C21H30FN3O2 — CID 95550433

IUPAC(3S)-4-[(4-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(CCN2CCCC2=O)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H30FN3O2/c1-16(2)19-15-23(12-13-24-10-3-4-20(24)26)11-9-21(27)25(19)14-17-5-7-18(22)8-6-17/h5-8,16,19H,3-4,9-15H2,1-2H3/t19-/m1/s1
InChIKeyOCHNOHYFCNYGCT-LJQANCHMSA-N
MW375.49 g/mol
LogP2.51
Rot. Bonds6

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

(3S)-4-[(4-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95550433) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is (3S)-4-[(4-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-[(4-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95550433
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Name(3S)-4-[(4-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@H]1CN(CCN2CCCC2=O)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H30FN3O2/c1-16(2)19-15-23(12-13-24-10-3-4-20(24)26)11-9-21(27)25(19)14-17-5-7-18(22)8-6-17/h5-8,16,19H,3-4,9-15H2,1-2H3/t19-/m1/s1
InChIKeyOCHNOHYFCNYGCT-LJQANCHMSA-N
XLogP2.51
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 95550433) is (3S)-4-[(4-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-[(4-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-[(4-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one is CC(C)[C@H]1CN(CCN2CCCC2=O)CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (3S)-4-[(4-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is OCHNOHYFCNYGCT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H30FN3O2/c1-16(2)19-15-23(12-13-24-10-3-4-20(24)26)11-9-21(27)25(19)14-17-5-7-18(22)8-6-17/h5-8,16,19H,3-4,9-15H2,1-2H3/t19-/m1/s1.
What are the key properties of (3S)-4-[(4-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one?
(3S)-4-[(4-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 375.49 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95550433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).