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

C30H35FN4O3S — CID 70690520

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

4-(benzenesulfonyl)-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide (PubChem CID 70690520) has the molecular formula C30H35FN4O3S and a molecular weight of 550.70 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-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-(benzenesulfonyl)-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide
• PubChem CID: 70690520
• Molecular Formula: C30H35FN4O3S
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.24
• IUPAC Name: 4-(benzenesulfonyl)-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(S(=O)(=O)c2ccccc2)CC1
• InChI: InChI=1S/C30H35FN4O3S/c31-25-10-9-23-17-22(7-8-24(23)18-25)21-35-27-11-12-28(35)20-26(19-27)32-30(36)33-13-4-14-34(16-15-33)39(37,38)29-5-2-1-3-6-29/h1-3,5-10,17-18,26-28H,4,11-16,19-21H2,(H,32,36)/t27-,28-/m1/s1
• InChIKey: VCICQZKRFMYLAM-VSGBNLITSA-N
• XLogP: 4.58
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-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-(benzenesulfonyl)-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide (CID 70690520) is 4-(benzenesulfonyl)-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-(benzenesulfonyl)-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-(benzenesulfonyl)-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(S(=O)(=O)c2ccccc2)CC1.

What is the InChIKey of 4-(benzenesulfonyl)-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 VCICQZKRFMYLAM-VSGBNLITSA-N. The full InChI is InChI=1S/C30H35FN4O3S/c31-25-10-9-23-17-22(7-8-24(23)18-25)21-35-27-11-12-28(35)20-26(19-27)32-30(36)33-13-4-14-34(16-15-33)39(37,38)29-5-2-1-3-6-29/h1-3,5-10,17-18,26-28H,4,11-16,19-21H2,(H,32,36)/t27-,28-/m1/s1.

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

4-(benzenesulfonyl)-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 550.70 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonyl)-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 70690520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).