[6-[(4-chlorophenyl)methyl]-10-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone

C29H33ClN4O3 — CID 110075787

About [6-[(4-chlorophenyl)methyl]-10-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone

[6-[(4-chlorophenyl)methyl]-10-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone (PubChem CID 110075787) has the molecular formula C29H33ClN4O3 and a molecular weight of 521.06 g/mol. Its IUPAC name is [6-[(4-chlorophenyl)methyl]-10-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone.

Molecular Properties

• Compound Name: [6-[(4-chlorophenyl)methyl]-10-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone
• PubChem CID: 110075787
• Molecular Formula: C29H33ClN4O3
• Molecular Weight: 521.06 g/mol
• Exact Mass: 520.22
• IUPAC Name: [6-[(4-chlorophenyl)methyl]-10-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone
• SMILES: Cc1cc(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CCCN(C(=O)C3CC3)c3ccccc3C2)no1
• InChI: InChI=1S/C29H33ClN4O3/c1-21-18-26(31-37-21)29(36)33-16-4-14-32(19-22-8-12-25(30)13-9-22)15-5-17-34(28(35)23-10-11-23)27-7-3-2-6-24(27)20-33/h2-3,6-9,12-13,18,23H,4-5,10-11,14-17,19-20H2,1H3
• InChIKey: PLAGQIBCTWJXDS-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 69.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.06
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [6-[(4-chlorophenyl)methyl]-10-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone?

The IUPAC name of [6-[(4-chlorophenyl)methyl]-10-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone (CID 110075787) is [6-[(4-chlorophenyl)methyl]-10-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone.

What is the SMILES notation for [6-[(4-chlorophenyl)methyl]-10-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone?

The canonical SMILES for [6-[(4-chlorophenyl)methyl]-10-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone is Cc1cc(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CCCN(C(=O)C3CC3)c3ccccc3C2)no1.

What is the InChIKey of [6-[(4-chlorophenyl)methyl]-10-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone?

The InChIKey is PLAGQIBCTWJXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O3/c1-21-18-26(31-37-21)29(36)33-16-4-14-32(19-22-8-12-25(30)13-9-22)15-5-17-34(28(35)23-10-11-23)27-7-3-2-6-24(27)20-33/h2-3,6-9,12-13,18,23H,4-5,10-11,14-17,19-20H2,1H3.

What are the key properties of [6-[(4-chlorophenyl)methyl]-10-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone?

[6-[(4-chlorophenyl)methyl]-10-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone has a molecular weight of 521.06 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(4-chlorophenyl)methyl]-10-(5-methyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 110075787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).