(6R)-1-(5-methyl-1-benzofuran-2-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

C27H25N3O3 — CID 92560289

IUPAC(6R)-1-(5-methyl-1-benzofuran-2-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCc1ccc2oc(C(=O)N3CCNC(=O)[C@H](Cc4ccccc4-c4ccncc4)C3)cc2c1
InChIInChI=1S/C27H25N3O3/c1-18-6-7-24-21(14-18)16-25(33-24)27(32)30-13-12-29-26(31)22(17-30)15-20-4-2-3-5-23(20)19-8-10-28-11-9-19/h2-11,14,16,22H,12-13,15,17H2,1H3,(H,29,31)/t22-/m1/s1
InChIKeyQOHBPXQMDGOPNV-JOCHJYFZSA-N
MW439.52 g/mol
LogP4.23
Rot. Bonds4

About (6R)-1-(5-methyl-1-benzofuran-2-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one

(6R)-1-(5-methyl-1-benzofuran-2-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92560289) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is (6R)-1-(5-methyl-1-benzofuran-2-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-1-(5-methyl-1-benzofuran-2-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92560289
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name(6R)-1-(5-methyl-1-benzofuran-2-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCc1ccc2oc(C(=O)N3CCNC(=O)[C@H](Cc4ccccc4-c4ccncc4)C3)cc2c1
InChIInChI=1S/C27H25N3O3/c1-18-6-7-24-21(14-18)16-25(33-24)27(32)30-13-12-29-26(31)22(17-30)15-20-4-2-3-5-23(20)19-8-10-28-11-9-19/h2-11,14,16,22H,12-13,15,17H2,1H3,(H,29,31)/t22-/m1/s1
InChIKeyQOHBPXQMDGOPNV-JOCHJYFZSA-N
XLogP4.23
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-(5-methyl-1-benzofuran-2-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6R)-1-(5-methyl-1-benzofuran-2-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92560289) is (6R)-1-(5-methyl-1-benzofuran-2-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-1-(5-methyl-1-benzofuran-2-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-1-(5-methyl-1-benzofuran-2-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is Cc1ccc2oc(C(=O)N3CCNC(=O)[C@H](Cc4ccccc4-c4ccncc4)C3)cc2c1.
What is the InChIKey of (6R)-1-(5-methyl-1-benzofuran-2-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is QOHBPXQMDGOPNV-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-18-6-7-24-21(14-18)16-25(33-24)27(32)30-13-12-29-26(31)22(17-30)15-20-4-2-3-5-23(20)19-8-10-28-11-9-19/h2-11,14,16,22H,12-13,15,17H2,1H3,(H,29,31)/t22-/m1/s1.
What are the key properties of (6R)-1-(5-methyl-1-benzofuran-2-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
(6R)-1-(5-methyl-1-benzofuran-2-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 439.52 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(5-methyl-1-benzofuran-2-carbonyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92560289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).