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

C31H33Cl2FN4O2 — CID 70694701

IUPAC4-(2,6-dichlorobenzoyl)-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide
SMILESO=C(NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(C(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C31H33Cl2FN4O2/c32-27-3-1-4-28(33)29(27)30(39)36-11-2-12-37(14-13-36)31(40)35-24-17-25-9-10-26(18-24)38(25)19-20-5-6-22-16-23(34)8-7-21(22)15-20/h1,3-8,15-16,24-26H,2,9-14,17-19H2,(H,35,40)/t25-,26-/m1/s1
InChIKeyGFBZENKRVCVGSC-CLJLJLNGSA-N
MW583.54 g/mol
LogP6.34
Rot. Bonds4

About 4-(2,6-dichlorobenzoyl)-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-dichlorobenzoyl)-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide (PubChem CID 70694701) has the molecular formula C31H33Cl2FN4O2 and a molecular weight of 583.54 g/mol. Its IUPAC name is 4-(2,6-dichlorobenzoyl)-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 Name4-(2,6-dichlorobenzoyl)-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide
PubChem CID70694701
Molecular FormulaC31H33Cl2FN4O2
Molecular Weight583.54 g/mol
Exact Mass582.20
IUPAC Name4-(2,6-dichlorobenzoyl)-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide
SMILESO=C(NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1)N1CCCN(C(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C31H33Cl2FN4O2/c32-27-3-1-4-28(33)29(27)30(39)36-11-2-12-37(14-13-36)31(40)35-24-17-25-9-10-26(18-24)38(25)19-20-5-6-22-16-23(34)8-7-21(22)15-20/h1,3-8,15-16,24-26H,2,9-14,17-19H2,(H,35,40)/t25-,26-/m1/s1
InChIKeyGFBZENKRVCVGSC-CLJLJLNGSA-N
XLogP6.34
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.54
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorobenzoyl)-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-dichlorobenzoyl)-N-[(1R,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide (CID 70694701) is 4-(2,6-dichlorobenzoyl)-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-dichlorobenzoyl)-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-dichlorobenzoyl)-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(C(=O)c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 4-(2,6-dichlorobenzoyl)-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 GFBZENKRVCVGSC-CLJLJLNGSA-N. The full InChI is InChI=1S/C31H33Cl2FN4O2/c32-27-3-1-4-28(33)29(27)30(39)36-11-2-12-37(14-13-36)31(40)35-24-17-25-9-10-26(18-24)38(25)19-20-5-6-22-16-23(34)8-7-21(22)15-20/h1,3-8,15-16,24-26H,2,9-14,17-19H2,(H,35,40)/t25-,26-/m1/s1.
What are the key properties of 4-(2,6-dichlorobenzoyl)-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-dichlorobenzoyl)-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 583.54 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorobenzoyl)-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 70694701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).