1-[(4-fluorophenyl)methyl]-3-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

C21H24FN3O2S — CID 53195100

IUPAC1-[(4-fluorophenyl)methyl]-3-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESO=C(c1ccsc1)N1CCCN(C2CCN(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C21H24FN3O2S/c22-18-4-2-16(3-5-18)14-25-10-6-19(21(25)27)23-8-1-9-24(12-11-23)20(26)17-7-13-28-15-17/h2-5,7,13,15,19H,1,6,8-12,14H2
InChIKeyNFNMUUPJFFVFFN-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.84
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

1-[(4-fluorophenyl)methyl]-3-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (PubChem CID 53195100) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
PubChem CID53195100
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESO=C(c1ccsc1)N1CCCN(C2CCN(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C21H24FN3O2S/c22-18-4-2-16(3-5-18)14-25-10-6-19(21(25)27)23-8-1-9-24(12-11-23)20(26)17-7-13-28-15-17/h2-5,7,13,15,19H,1,6,8-12,14H2
InChIKeyNFNMUUPJFFVFFN-UHFFFAOYSA-N
XLogP2.84
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (CID 53195100) is 1-[(4-fluorophenyl)methyl]-3-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is O=C(c1ccsc1)N1CCCN(C2CCN(Cc3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The InChIKey is NFNMUUPJFFVFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c22-18-4-2-16(3-5-18)14-25-10-6-19(21(25)27)23-8-1-9-24(12-11-23)20(26)17-7-13-28-15-17/h2-5,7,13,15,19H,1,6,8-12,14H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
1-[(4-fluorophenyl)methyl]-3-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one has a molecular weight of 401.51 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 53195100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).