2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one

C31H40FN3O3 — CID 175964052

IUPAC2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one
SMILESCc1cc(C)c(CN2CC3(CC3)c3c(F)c4c(c(C)c3C2=O)OC(C)(C2CCC(N(C)C)CC2)C4)c(=O)[nH]1
InChIInChI=1S/C31H40FN3O3/c1-17-13-18(2)33-28(36)23(17)15-35-16-31(11-12-31)25-24(29(35)37)19(3)27-22(26(25)32)14-30(4,38-27)20-7-9-21(10-8-20)34(5)6/h13,20-21H,7-12,14-16H2,1-6H3,(H,33,36)
InChIKeyWKBYZXMHXBTIEH-UHFFFAOYSA-N
MW521.68 g/mol
LogP4.94
Rot. Bonds4

About 2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one

2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one (PubChem CID 175964052) has the molecular formula C31H40FN3O3 and a molecular weight of 521.68 g/mol. Its IUPAC name is 2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one
PubChem CID175964052
Molecular FormulaC31H40FN3O3
Molecular Weight521.68 g/mol
Exact Mass521.31
IUPAC Name2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one
SMILESCc1cc(C)c(CN2CC3(CC3)c3c(F)c4c(c(C)c3C2=O)OC(C)(C2CCC(N(C)C)CC2)C4)c(=O)[nH]1
InChIInChI=1S/C31H40FN3O3/c1-17-13-18(2)33-28(36)23(17)15-35-16-31(11-12-31)25-24(29(35)37)19(3)27-22(26(25)32)14-30(4,38-27)20-7-9-21(10-8-20)34(5)6/h13,20-21H,7-12,14-16H2,1-6H3,(H,33,36)
InChIKeyWKBYZXMHXBTIEH-UHFFFAOYSA-N
XLogP4.94
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one?
The IUPAC name of 2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one (CID 175964052) is 2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one.
What is the SMILES notation for 2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one?
The canonical SMILES for 2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one is Cc1cc(C)c(CN2CC3(CC3)c3c(F)c4c(c(C)c3C2=O)OC(C)(C2CCC(N(C)C)CC2)C4)c(=O)[nH]1.
What is the InChIKey of 2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one?
The InChIKey is WKBYZXMHXBTIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN3O3/c1-17-13-18(2)33-28(36)23(17)15-35-16-31(11-12-31)25-24(29(35)37)19(3)27-22(26(25)32)14-30(4,38-27)20-7-9-21(10-8-20)34(5)6/h13,20-21H,7-12,14-16H2,1-6H3,(H,33,36).
What are the key properties of 2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one?
2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one has a molecular weight of 521.68 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)cyclohexyl]-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-fluoro-2,9-dimethylspiro[3,6-dihydrofuro[3,2-g]isoquinoline-5,1'-cyclopropane]-8-one is sourced from PubChem (CID 175964052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).