(3,4-dichlorophenyl)-[(5R)-14,14-difluoro-12-[(4-methoxyphenyl)methyl]-5-methyl-4,8,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone

C26H26Cl2F2N4O2 — CID 155343821

About (3,4-dichlorophenyl)-[(5R)-14,14-difluoro-12-[(4-methoxyphenyl)methyl]-5-methyl-4,8,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone

(3,4-dichlorophenyl)-[(5R)-14,14-difluoro-12-[(4-methoxyphenyl)methyl]-5-methyl-4,8,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone (PubChem CID 155343821) has the molecular formula C26H26Cl2F2N4O2 and a molecular weight of 535.42 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[(5R)-14,14-difluoro-12-[(4-methoxyphenyl)methyl]-5-methyl-4,8,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone.

Molecular Properties

• Compound Name: (3,4-dichlorophenyl)-[(5R)-14,14-difluoro-12-[(4-methoxyphenyl)methyl]-5-methyl-4,8,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone
• PubChem CID: 155343821
• Molecular Formula: C26H26Cl2F2N4O2
• Molecular Weight: 535.42 g/mol
• Exact Mass: 534.14
• IUPAC Name: (3,4-dichlorophenyl)-[(5R)-14,14-difluoro-12-[(4-methoxyphenyl)methyl]-5-methyl-4,8,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone
• SMILES: COc1ccc(CN2CCn3nc4c(c3C(F)(F)C2)CN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C4)cc1
• InChI: InChI=1S/C26H26Cl2F2N4O2/c1-16-11-23-20(14-33(16)25(35)18-5-8-21(27)22(28)12-18)24-26(29,30)15-32(9-10-34(24)31-23)13-17-3-6-19(36-2)7-4-17/h3-8,12,16H,9-11,13-15H2,1-2H3/t16-/m1/s1
• InChIKey: NWPNBXWWKYEOAD-MRXNPFEDSA-N
• XLogP: 5.39
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.42
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[(5R)-14,14-difluoro-12-[(4-methoxyphenyl)methyl]-5-methyl-4,8,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone?

The IUPAC name of (3,4-dichlorophenyl)-[(5R)-14,14-difluoro-12-[(4-methoxyphenyl)methyl]-5-methyl-4,8,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone (CID 155343821) is (3,4-dichlorophenyl)-[(5R)-14,14-difluoro-12-[(4-methoxyphenyl)methyl]-5-methyl-4,8,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone.

What is the SMILES notation for (3,4-dichlorophenyl)-[(5R)-14,14-difluoro-12-[(4-methoxyphenyl)methyl]-5-methyl-4,8,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone?

The canonical SMILES for (3,4-dichlorophenyl)-[(5R)-14,14-difluoro-12-[(4-methoxyphenyl)methyl]-5-methyl-4,8,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone is COc1ccc(CN2CCn3nc4c(c3C(F)(F)C2)CN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C4)cc1.

What is the InChIKey of (3,4-dichlorophenyl)-[(5R)-14,14-difluoro-12-[(4-methoxyphenyl)methyl]-5-methyl-4,8,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone?

The InChIKey is NWPNBXWWKYEOAD-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26Cl2F2N4O2/c1-16-11-23-20(14-33(16)25(35)18-5-8-21(27)22(28)12-18)24-26(29,30)15-32(9-10-34(24)31-23)13-17-3-6-19(36-2)7-4-17/h3-8,12,16H,9-11,13-15H2,1-2H3/t16-/m1/s1.

What are the key properties of (3,4-dichlorophenyl)-[(5R)-14,14-difluoro-12-[(4-methoxyphenyl)methyl]-5-methyl-4,8,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone?

(3,4-dichlorophenyl)-[(5R)-14,14-difluoro-12-[(4-methoxyphenyl)methyl]-5-methyl-4,8,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone has a molecular weight of 535.42 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-dichlorophenyl)-[(5R)-14,14-difluoro-12-[(4-methoxyphenyl)methyl]-5-methyl-4,8,9,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-4-yl]methanone is sourced from PubChem (CID 155343821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).