1-[(4-fluorophenyl)methyl]-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

C22H26FN3O2S — CID 53195090

IUPAC1-[(4-fluorophenyl)methyl]-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCc1ccc(C(=O)N2CCCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2)s1
InChIInChI=1S/C22H26FN3O2S/c1-16-3-8-20(29-16)22(28)25-11-2-10-24(13-14-25)19-9-12-26(21(19)27)15-17-4-6-18(23)7-5-17/h3-8,19H,2,9-15H2,1H3
InChIKeyFSSOSMILTSLZOC-UHFFFAOYSA-N
MW415.53 g/mol
LogP3.14
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

1-[(4-fluorophenyl)methyl]-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (PubChem CID 53195090) has the molecular formula C22H26FN3O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
PubChem CID53195090
Molecular FormulaC22H26FN3O2S
Molecular Weight415.53 g/mol
Exact Mass415.17
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCc1ccc(C(=O)N2CCCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2)s1
InChIInChI=1S/C22H26FN3O2S/c1-16-3-8-20(29-16)22(28)25-11-2-10-24(13-14-25)19-9-12-26(21(19)27)15-17-4-6-18(23)7-5-17/h3-8,19H,2,9-15H2,1H3
InChIKeyFSSOSMILTSLZOC-UHFFFAOYSA-N
XLogP3.14
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.14
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-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (CID 53195090) is 1-[(4-fluorophenyl)methyl]-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is Cc1ccc(C(=O)N2CCCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2)s1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The InChIKey is FSSOSMILTSLZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c1-16-3-8-20(29-16)22(28)25-11-2-10-24(13-14-25)19-9-12-26(21(19)27)15-17-4-6-18(23)7-5-17/h3-8,19H,2,9-15H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
1-[(4-fluorophenyl)methyl]-3-[4-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one has a molecular weight of 415.53 g/mol, XLogP of 3.14, 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-(5-methylthiophene-2-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 53195090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).