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-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

C47H50Cl2F2N8O4 — CID 157120648

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-phenylmethoxy-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;1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (PubChem CID 157120648) has the molecular formula C47H50Cl2F2N8O4 and a molecular weight of 899.87 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;1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 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-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
• PubChem CID: 157120648
• Molecular Formula: C47H50Cl2F2N8O4
• Molecular Weight: 899.87 g/mol
• Exact Mass: 898.33
• IUPAC Name: 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-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
• SMILES: O=C1C(N2CCCN(c3ccc(O)cn3)CC2)CCN1c1ccc(Cl)c(F)c1.O=C1C(N2CCCN(c3ccc(OCc4ccccc4)cn3)CC2)CCN1c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C27H28ClFN4O2.C20H22ClFN4O2/c28-23-9-7-21(17-24(23)29)33-14-11-25(27(33)34)31-12-4-13-32(16-15-31)26-10-8-22(18-30-26)35-19-20-5-2-1-3-6-20;21-16-4-2-14(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/h1-3,5-10,17-18,25H,4,11-16,19H2;2-5,12-13,18,27H,1,6-11H2
• InChIKey: AHXUXKMZERZNAV-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 108.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.87
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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;1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-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;1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (CID 157120648) is 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-phenylmethoxy-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;1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-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;1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is O=C1C(N2CCCN(c3ccc(O)cn3)CC2)CCN1c1ccc(Cl)c(F)c1.O=C1C(N2CCCN(c3ccc(OCc4ccccc4)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;1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?

The InChIKey is AHXUXKMZERZNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O2.C20H22ClFN4O2/c28-23-9-7-21(17-24(23)29)33-14-11-25(27(33)34)31-12-4-13-32(16-15-31)26-10-8-22(18-30-26)35-19-20-5-2-1-3-6-20;21-16-4-2-14(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/h1-3,5-10,17-18,25H,4,11-16,19H2;2-5,12-13,18,27H,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-phenylmethoxy-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;1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one has a molecular weight of 899.87 g/mol, XLogP of 7.67, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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;1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 157120648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).