[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanone;1-methyl-2-propoxycyclohexane

C30H46F2N2O2 — CID 144510553

About [3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanone;1-methyl-2-propoxycyclohexane

[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanone;1-methyl-2-propoxycyclohexane (PubChem CID 144510553) has the molecular formula C30H46F2N2O2 and a molecular weight of 504.71 g/mol. Its IUPAC name is [3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanone;1-methyl-2-propoxycyclohexane.

Molecular Properties

• Compound Name: [3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanone;1-methyl-2-propoxycyclohexane
• PubChem CID: 144510553
• Molecular Formula: C30H46F2N2O2
• Molecular Weight: 504.71 g/mol
• Exact Mass: 504.35
• IUPAC Name: [3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanone;1-methyl-2-propoxycyclohexane
• SMILES: CCCOC1CCCCC1C.C[C@@H]1CC2CCCC2(C(=O)N2CCc3ncc(C(C)(F)F)cc3C2)C1
• InChI: InChI=1S/C20H26F2N2O.C10H20O/c1-13-8-15-4-3-6-20(15,10-13)18(25)24-7-5-17-14(12-24)9-16(11-23-17)19(2,21)22;1-3-8-11-10-7-5-4-6-9(10)2/h9,11,13,15H,3-8,10,12H2,1-2H3;9-10H,3-8H2,1-2H3/t13-,15?,20?;/m1./s1
• InChIKey: ZIEWDUZIUQVHAF-WKDQBCEASA-N
• XLogP: 7.29
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.71
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanone;1-methyl-2-propoxycyclohexane?

The IUPAC name of [3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanone;1-methyl-2-propoxycyclohexane (CID 144510553) is [3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanone;1-methyl-2-propoxycyclohexane.

What is the SMILES notation for [3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanone;1-methyl-2-propoxycyclohexane?

The canonical SMILES for [3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanone;1-methyl-2-propoxycyclohexane is CCCOC1CCCCC1C.C[C@@H]1CC2CCCC2(C(=O)N2CCc3ncc(C(C)(F)F)cc3C2)C1.

What is the InChIKey of [3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanone;1-methyl-2-propoxycyclohexane?

The InChIKey is ZIEWDUZIUQVHAF-WKDQBCEASA-N. The full InChI is InChI=1S/C20H26F2N2O.C10H20O/c1-13-8-15-4-3-6-20(15,10-13)18(25)24-7-5-17-14(12-24)9-16(11-23-17)19(2,21)22;1-3-8-11-10-7-5-4-6-9(10)2/h9,11,13,15H,3-8,10,12H2,1-2H3;9-10H,3-8H2,1-2H3/t13-,15?,20?;/m1./s1.

What are the key properties of [3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanone;1-methyl-2-propoxycyclohexane?

[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanone;1-methyl-2-propoxycyclohexane has a molecular weight of 504.71 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2R)-2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl]methanone;1-methyl-2-propoxycyclohexane is sourced from PubChem (CID 144510553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).