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

C28H30ClFN4O2 — CID 146440544

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CCCN(c3ccc(OCc4ccccc4)cn3)CC2)CCN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C28H30ClFN4O2/c29-24-17-22(7-9-25(24)30)19-34-14-11-26(28(34)35)32-12-4-13-33(16-15-32)27-10-8-23(18-31-27)36-20-21-5-2-1-3-6-21/h1-3,5-10,17-18,26H,4,11-16,19-20H2
InChIKeyCKWKKMWJFXODTF-UHFFFAOYSA-N
MW509.03 g/mol
LogP4.77
Rot. Bonds7

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

1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (PubChem CID 146440544) has the molecular formula C28H30ClFN4O2 and a molecular weight of 509.03 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
PubChem CID146440544
Molecular FormulaC28H30ClFN4O2
Molecular Weight509.03 g/mol
Exact Mass508.20
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CCCN(c3ccc(OCc4ccccc4)cn3)CC2)CCN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C28H30ClFN4O2/c29-24-17-22(7-9-25(24)30)19-34-14-11-26(28(34)35)32-12-4-13-33(16-15-32)27-10-8-23(18-31-27)36-20-21-5-2-1-3-6-21/h1-3,5-10,17-18,26H,4,11-16,19-20H2
InChIKeyCKWKKMWJFXODTF-UHFFFAOYSA-N
XLogP4.77
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.03
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (CID 146440544) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is O=C1C(N2CCCN(c3ccc(OCc4ccccc4)cn3)CC2)CCN1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The InChIKey is CKWKKMWJFXODTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN4O2/c29-24-17-22(7-9-25(24)30)19-34-14-11-26(28(34)35)32-12-4-13-33(16-15-32)27-10-8-23(18-31-27)36-20-21-5-2-1-3-6-21/h1-3,5-10,17-18,26H,4,11-16,19-20H2.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one has a molecular weight of 509.03 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 146440544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).