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

C29H42F2N2O2 — CID 144510598

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

(4R)-3-cyclopropyl-4-methyloxane;[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)methanone (PubChem CID 144510598) has the molecular formula C29H42F2N2O2 and a molecular weight of 488.66 g/mol. Its IUPAC name is (4R)-3-cyclopropyl-4-methyloxane;[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)methanone.

Molecular Properties

• Compound Name: (4R)-3-cyclopropyl-4-methyloxane;[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)methanone
• PubChem CID: 144510598
• Molecular Formula: C29H42F2N2O2
• Molecular Weight: 488.66 g/mol
• Exact Mass: 488.32
• IUPAC Name: (4R)-3-cyclopropyl-4-methyloxane;[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)methanone
• SMILES: CC1CC2CCCC2(C(=O)N2CCc3ncc(C(C)(F)F)cc3C2)C1.C[C@@H]1CCOCC1C1CC1
• InChI: InChI=1S/C20H26F2N2O.C9H16O/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;1-7-4-5-10-6-9(7)8-2-3-8/h9,11,13,15H,3-8,10,12H2,1-2H3;7-9H,2-6H2,1H3/t;7-,9?/m.1/s1
• InChIKey: QDSHZIAXGWQUOG-WYCQWBMASA-N
• XLogP: 6.36
• TPSA: 42.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.66
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (4R)-3-cyclopropyl-4-methyloxane;[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)methanone (CID 144510598) is (4R)-3-cyclopropyl-4-methyloxane;[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)methanone.

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

The canonical SMILES for (4R)-3-cyclopropyl-4-methyloxane;[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)methanone is CC1CC2CCCC2(C(=O)N2CCc3ncc(C(C)(F)F)cc3C2)C1.C[C@@H]1CCOCC1C1CC1.

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

The InChIKey is QDSHZIAXGWQUOG-WYCQWBMASA-N. The full InChI is InChI=1S/C20H26F2N2O.C9H16O/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;1-7-4-5-10-6-9(7)8-2-3-8/h9,11,13,15H,3-8,10,12H2,1-2H3;7-9H,2-6H2,1H3/t;7-,9?/m.1/s1.

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

(4R)-3-cyclopropyl-4-methyloxane;[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)methanone has a molecular weight of 488.66 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-cyclopropyl-4-methyloxane;[3-(1,1-difluoroethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(2-methyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)methanone is sourced from PubChem (CID 144510598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).