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

C31H34F2N4O2 — CID 62705983

IUPAC4-(4-fluorobenzoyl)-N-[(1S,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)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H34F2N4O2/c32-25-7-4-22(5-8-25)30(38)35-12-1-13-36(15-14-35)31(39)34-27-18-28-10-11-29(19-27)37(28)20-21-2-3-24-17-26(33)9-6-23(24)16-21/h2-9,16-17,27-29H,1,10-15,18-20H2,(H,34,39)/t27?,28-,29+
InChIKeyJGBAXYKSBBPDHG-UETHYEEUSA-N
MW532.64 g/mol
LogP5.17
Rot. Bonds4

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

4-(4-fluorobenzoyl)-N-[(1S,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide (PubChem CID 62705983) has the molecular formula C31H34F2N4O2 and a molecular weight of 532.64 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)-N-[(1S,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)-N-[(1S,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide
PubChem CID62705983
Molecular FormulaC31H34F2N4O2
Molecular Weight532.64 g/mol
Exact Mass532.26
IUPAC Name4-(4-fluorobenzoyl)-N-[(1S,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)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H34F2N4O2/c32-25-7-4-22(5-8-25)30(38)35-12-1-13-36(15-14-35)31(39)34-27-18-28-10-11-29(19-27)37(28)20-21-2-3-24-17-26(33)9-6-23(24)16-21/h2-9,16-17,27-29H,1,10-15,18-20H2,(H,34,39)/t27?,28-,29+
InChIKeyJGBAXYKSBBPDHG-UETHYEEUSA-N
XLogP5.17
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(4-fluorobenzoyl)-N-[(1S,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-(4-fluorobenzoyl)-N-[(1S,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-(4-fluorobenzoyl)-N-[(1S,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide (CID 62705983) is 4-(4-fluorobenzoyl)-N-[(1S,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-(4-fluorobenzoyl)-N-[(1S,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-(4-fluorobenzoyl)-N-[(1S,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)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorobenzoyl)-N-[(1S,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is JGBAXYKSBBPDHG-UETHYEEUSA-N. The full InChI is InChI=1S/C31H34F2N4O2/c32-25-7-4-22(5-8-25)30(38)35-12-1-13-36(15-14-35)31(39)34-27-18-28-10-11-29(19-27)37(28)20-21-2-3-24-17-26(33)9-6-23(24)16-21/h2-9,16-17,27-29H,1,10-15,18-20H2,(H,34,39)/t27?,28-,29+.
What are the key properties of 4-(4-fluorobenzoyl)-N-[(1S,5R)-8-[(6-fluoronaphthalen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,4-diazepane-1-carboxamide?
4-(4-fluorobenzoyl)-N-[(1S,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 532.64 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)-N-[(1S,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 62705983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).