2-[(1R,2S)-2-cycloheptyl-5,5-difluorocyclohexyl]-N-methyl-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C23H29F2N3O2 — CID 178021425

IUPAC2-[(1R,2S)-2-cycloheptyl-5,5-difluorocyclohexyl]-N-methyl-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCNC(=O)c1nccc2[nH]c([C@@H]3CC(F)(F)CC[C@H]3C3CCCCCC3)cc(=O)c12
InChIInChI=1S/C23H29F2N3O2/c1-26-22(30)21-20-17(9-11-27-21)28-18(12-19(20)29)16-13-23(24,25)10-8-15(16)14-6-4-2-3-5-7-14/h9,11-12,14-16H,2-8,10,13H2,1H3,(H,26,30)(H,28,29)/t15-,16+/m0/s1
InChIKeyJNBCUXMMAOVLKH-JKSUJKDBSA-N
MW417.50 g/mol
LogP4.77
Rot. Bonds3

About 2-[(1R,2S)-2-cycloheptyl-5,5-difluorocyclohexyl]-N-methyl-4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-[(1R,2S)-2-cycloheptyl-5,5-difluorocyclohexyl]-N-methyl-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 178021425) has the molecular formula C23H29F2N3O2 and a molecular weight of 417.50 g/mol. Its IUPAC name is 2-[(1R,2S)-2-cycloheptyl-5,5-difluorocyclohexyl]-N-methyl-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-[(1R,2S)-2-cycloheptyl-5,5-difluorocyclohexyl]-N-methyl-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID178021425
Molecular FormulaC23H29F2N3O2
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name2-[(1R,2S)-2-cycloheptyl-5,5-difluorocyclohexyl]-N-methyl-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCNC(=O)c1nccc2[nH]c([C@@H]3CC(F)(F)CC[C@H]3C3CCCCCC3)cc(=O)c12
InChIInChI=1S/C23H29F2N3O2/c1-26-22(30)21-20-17(9-11-27-21)28-18(12-19(20)29)16-13-23(24,25)10-8-15(16)14-6-4-2-3-5-7-14/h9,11-12,14-16H,2-8,10,13H2,1H3,(H,26,30)(H,28,29)/t15-,16+/m0/s1
InChIKeyJNBCUXMMAOVLKH-JKSUJKDBSA-N
XLogP4.77
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-cycloheptyl-5,5-difluorocyclohexyl]-N-methyl-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-[(1R,2S)-2-cycloheptyl-5,5-difluorocyclohexyl]-N-methyl-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 178021425) is 2-[(1R,2S)-2-cycloheptyl-5,5-difluorocyclohexyl]-N-methyl-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-[(1R,2S)-2-cycloheptyl-5,5-difluorocyclohexyl]-N-methyl-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-[(1R,2S)-2-cycloheptyl-5,5-difluorocyclohexyl]-N-methyl-4-oxo-1H-1,6-naphthyridine-5-carboxamide is CNC(=O)c1nccc2[nH]c([C@@H]3CC(F)(F)CC[C@H]3C3CCCCCC3)cc(=O)c12.
What is the InChIKey of 2-[(1R,2S)-2-cycloheptyl-5,5-difluorocyclohexyl]-N-methyl-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is JNBCUXMMAOVLKH-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H29F2N3O2/c1-26-22(30)21-20-17(9-11-27-21)28-18(12-19(20)29)16-13-23(24,25)10-8-15(16)14-6-4-2-3-5-7-14/h9,11-12,14-16H,2-8,10,13H2,1H3,(H,26,30)(H,28,29)/t15-,16+/m0/s1.
What are the key properties of 2-[(1R,2S)-2-cycloheptyl-5,5-difluorocyclohexyl]-N-methyl-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-[(1R,2S)-2-cycloheptyl-5,5-difluorocyclohexyl]-N-methyl-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 417.50 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-cycloheptyl-5,5-difluorocyclohexyl]-N-methyl-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 178021425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).