(2R)-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one

C32H42FN3O4 — CID 177299565

IUPAC(2R)-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one
SMILESCC1=CC(C)=C(CN2CC3(CC3)c3c(F)c4c(c(C)c3C2=O)O[C@@](C)(C2CCC(N3CC(O)C3)CC2)O4)C(C)N1
InChIInChI=1S/C32H42FN3O4/c1-17-12-18(2)34-20(4)24(17)15-36-16-32(10-11-32)26-25(30(36)38)19(3)28-29(27(26)33)40-31(5,39-28)21-6-8-22(9-7-21)35-13-23(37)14-35/h12,20-23,34,37H,6-11,13-16H2,1-5H3/t20?,21?,22?,31-/m1/s1
InChIKeyNFZBWMMYFMUNPV-BNDNIEAXSA-N
MW551.70 g/mol
LogP4.56
Rot. Bonds4

About (2R)-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one

(2R)-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one (PubChem CID 177299565) has the molecular formula C32H42FN3O4 and a molecular weight of 551.70 g/mol. Its IUPAC name is (2R)-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one.

Molecular Properties

Compound Name(2R)-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one
PubChem CID177299565
Molecular FormulaC32H42FN3O4
Molecular Weight551.70 g/mol
Exact Mass551.32
IUPAC Name(2R)-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one
SMILESCC1=CC(C)=C(CN2CC3(CC3)c3c(F)c4c(c(C)c3C2=O)O[C@@](C)(C2CCC(N3CC(O)C3)CC2)O4)C(C)N1
InChIInChI=1S/C32H42FN3O4/c1-17-12-18(2)34-20(4)24(17)15-36-16-32(10-11-32)26-25(30(36)38)19(3)28-29(27(26)33)40-31(5,39-28)21-6-8-22(9-7-21)35-13-23(37)14-35/h12,20-23,34,37H,6-11,13-16H2,1-5H3/t20?,21?,22?,31-/m1/s1
InChIKeyNFZBWMMYFMUNPV-BNDNIEAXSA-N
XLogP4.56
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.70
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
The IUPAC name of (2R)-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one (CID 177299565) is (2R)-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one.
What is the SMILES notation for (2R)-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
The canonical SMILES for (2R)-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one is CC1=CC(C)=C(CN2CC3(CC3)c3c(F)c4c(c(C)c3C2=O)O[C@@](C)(C2CCC(N3CC(O)C3)CC2)O4)C(C)N1.
What is the InChIKey of (2R)-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
The InChIKey is NFZBWMMYFMUNPV-BNDNIEAXSA-N. The full InChI is InChI=1S/C32H42FN3O4/c1-17-12-18(2)34-20(4)24(17)15-36-16-32(10-11-32)26-25(30(36)38)19(3)28-29(27(26)33)40-31(5,39-28)21-6-8-22(9-7-21)35-13-23(37)14-35/h12,20-23,34,37H,6-11,13-16H2,1-5H3/t20?,21?,22?,31-/m1/s1.
What are the key properties of (2R)-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
(2R)-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one has a molecular weight of 551.70 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-6-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methyl]spiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one is sourced from PubChem (CID 177299565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).