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

C23H25ClFN3O2 — CID 53195107

IUPAC3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
SMILESO=C(c1ccccc1Cl)N1CCCN(C2CCN(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C23H25ClFN3O2/c24-20-5-2-1-4-19(20)22(29)27-12-3-11-26(14-15-27)21-10-13-28(23(21)30)16-17-6-8-18(25)9-7-17/h1-2,4-9,21H,3,10-16H2
InChIKeyQOONKHZIEOTHIG-UHFFFAOYSA-N
MW429.92 g/mol
LogP3.43
Rot. Bonds4

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

3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one (PubChem CID 53195107) has the molecular formula C23H25ClFN3O2 and a molecular weight of 429.92 g/mol. Its IUPAC name is 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
PubChem CID53195107
Molecular FormulaC23H25ClFN3O2
Molecular Weight429.92 g/mol
Exact Mass429.16
IUPAC Name3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
SMILESO=C(c1ccccc1Cl)N1CCCN(C2CCN(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C23H25ClFN3O2/c24-20-5-2-1-4-19(20)22(29)27-12-3-11-26(14-15-27)21-10-13-28(23(21)30)16-17-6-8-18(25)9-7-17/h1-2,4-9,21H,3,10-16H2
InChIKeyQOONKHZIEOTHIG-UHFFFAOYSA-N
XLogP3.43
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.92
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one (CID 53195107) is 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one is O=C(c1ccccc1Cl)N1CCCN(C2CCN(Cc3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
The InChIKey is QOONKHZIEOTHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O2/c24-20-5-2-1-4-19(20)22(29)27-12-3-11-26(14-15-27)21-10-13-28(23(21)30)16-17-6-8-18(25)9-7-17/h1-2,4-9,21H,3,10-16H2.
What are the key properties of 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one?
3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one has a molecular weight of 429.92 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 53195107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).