1-(4-chloro-3-fluorophenyl)-3-[4-(5-hydroxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

C20H22ClFN4O2 — CID 129030926

IUPAC1-(4-chloro-3-fluorophenyl)-3-[4-(5-hydroxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CCCN(c3ccc(O)cn3)CC2)CCN1c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H22ClFN4O2/c21-16-4-2-14(12-17(16)22)26-9-6-18(20(26)28)24-7-1-8-25(11-10-24)19-5-3-15(27)13-23-19/h2-5,12-13,18,27H,1,6-11H2
InChIKeyDYTLTDUTVMGBNX-UHFFFAOYSA-N
MW404.87 g/mol
LogP2.90
Rot. Bonds3

About 1-(4-chloro-3-fluorophenyl)-3-[4-(5-hydroxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

1-(4-chloro-3-fluorophenyl)-3-[4-(5-hydroxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (PubChem CID 129030926) has the molecular formula C20H22ClFN4O2 and a molecular weight of 404.87 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-3-[4-(5-hydroxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-3-[4-(5-hydroxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
PubChem CID129030926
Molecular FormulaC20H22ClFN4O2
Molecular Weight404.87 g/mol
Exact Mass404.14
IUPAC Name1-(4-chloro-3-fluorophenyl)-3-[4-(5-hydroxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CCCN(c3ccc(O)cn3)CC2)CCN1c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H22ClFN4O2/c21-16-4-2-14(12-17(16)22)26-9-6-18(20(26)28)24-7-1-8-25(11-10-24)19-5-3-15(27)13-23-19/h2-5,12-13,18,27H,1,6-11H2
InChIKeyDYTLTDUTVMGBNX-UHFFFAOYSA-N
XLogP2.90
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-[4-(5-hydroxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-[4-(5-hydroxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (CID 129030926) is 1-(4-chloro-3-fluorophenyl)-3-[4-(5-hydroxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-3-[4-(5-hydroxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-3-[4-(5-hydroxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is O=C1C(N2CCCN(c3ccc(O)cn3)CC2)CCN1c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-3-[4-(5-hydroxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The InChIKey is DYTLTDUTVMGBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O2/c21-16-4-2-14(12-17(16)22)26-9-6-18(20(26)28)24-7-1-8-25(11-10-24)19-5-3-15(27)13-23-19/h2-5,12-13,18,27H,1,6-11H2.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-3-[4-(5-hydroxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
1-(4-chloro-3-fluorophenyl)-3-[4-(5-hydroxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one has a molecular weight of 404.87 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-3-[4-(5-hydroxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 129030926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).