4-[(2,6-dichlorophenyl)methyl]-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide

C31H35Cl2FN4O — CID 70688459

About 4-[(2,6-dichlorophenyl)methyl]-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide

4-[(2,6-dichlorophenyl)methyl]-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide (PubChem CID 70688459) has the molecular formula C31H35Cl2FN4O and a molecular weight of 569.55 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(2,6-dichlorophenyl)methyl]-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide
• PubChem CID: 70688459
• Molecular Formula: C31H35Cl2FN4O
• Molecular Weight: 569.55 g/mol
• Exact Mass: 568.22
• IUPAC Name: 4-[(2,6-dichlorophenyl)methyl]-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide
• SMILES: O=C(NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(Cc2c(Cl)cccc2Cl)CC1
• InChI: InChI=1S/C31H35Cl2FN4O/c32-29-3-1-4-30(33)28(29)20-36-11-2-12-37(14-13-36)31(39)35-25-17-26-9-10-27(18-25)38(26)19-21-5-6-23-16-24(34)8-7-22(23)15-21/h1,3-8,15-16,25-27H,2,9-14,17-20H2,(H,35,39)/t26-,27-/m1/s1
• InChIKey: SNGKQWWYJZLZHM-KAYWLYCHSA-N
• XLogP: 6.70
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.55
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide?

The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide (CID 70688459) is 4-[(2,6-dichlorophenyl)methyl]-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide.

What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide?

The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide is O=C(NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(Cc2c(Cl)cccc2Cl)CC1.

What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide?

The InChIKey is SNGKQWWYJZLZHM-KAYWLYCHSA-N. The full InChI is InChI=1S/C31H35Cl2FN4O/c32-29-3-1-4-30(33)28(29)20-36-11-2-12-37(14-13-36)31(39)35-25-17-26-9-10-27(18-25)38(26)19-21-5-6-23-16-24(34)8-7-22(23)15-21/h1,3-8,15-16,25-27H,2,9-14,17-20H2,(H,35,39)/t26-,27-/m1/s1.

What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide?

4-[(2,6-dichlorophenyl)methyl]-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 569.55 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-dichlorophenyl)methyl]-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 70688459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).