5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one

C29H35ClF3N5O3 — CID 175927917

IUPAC5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one
SMILESC[C@H]1CCCC[C@H]1C(=O)N1CCc2c(Cl)cc(F)c(OCc3nnn(C)c3C(F)F)c2[C@H]1CN1CC2(CC2)CC1=O
InChIInChI=1S/C29H35ClF3N5O3/c1-16-5-3-4-6-17(16)28(40)38-10-7-18-19(30)11-20(31)26(41-14-21-25(27(32)33)36(2)35-34-21)24(18)22(38)13-37-15-29(8-9-29)12-23(37)39/h11,16-17,22,27H,3-10,12-15H2,1-2H3/t16-,17+,22+/m0/s1
InChIKeyBGEIHNKZFGSOIJ-GSHUGGBRSA-N
MW594.08 g/mol
LogP5.39
Rot. Bonds7

About 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one

5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one (PubChem CID 175927917) has the molecular formula C29H35ClF3N5O3 and a molecular weight of 594.08 g/mol. Its IUPAC name is 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one.

Molecular Properties

Compound Name5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one
PubChem CID175927917
Molecular FormulaC29H35ClF3N5O3
Molecular Weight594.08 g/mol
Exact Mass593.24
IUPAC Name5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one
SMILESC[C@H]1CCCC[C@H]1C(=O)N1CCc2c(Cl)cc(F)c(OCc3nnn(C)c3C(F)F)c2[C@H]1CN1CC2(CC2)CC1=O
InChIInChI=1S/C29H35ClF3N5O3/c1-16-5-3-4-6-17(16)28(40)38-10-7-18-19(30)11-20(31)26(41-14-21-25(27(32)33)36(2)35-34-21)24(18)22(38)13-37-15-29(8-9-29)12-23(37)39/h11,16-17,22,27H,3-10,12-15H2,1-2H3/t16-,17+,22+/m0/s1
InChIKeyBGEIHNKZFGSOIJ-GSHUGGBRSA-N
XLogP5.39
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.08
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one?
The IUPAC name of 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one (CID 175927917) is 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one.
What is the SMILES notation for 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one?
The canonical SMILES for 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one is C[C@H]1CCCC[C@H]1C(=O)N1CCc2c(Cl)cc(F)c(OCc3nnn(C)c3C(F)F)c2[C@H]1CN1CC2(CC2)CC1=O.
What is the InChIKey of 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one?
The InChIKey is BGEIHNKZFGSOIJ-GSHUGGBRSA-N. The full InChI is InChI=1S/C29H35ClF3N5O3/c1-16-5-3-4-6-17(16)28(40)38-10-7-18-19(30)11-20(31)26(41-14-21-25(27(32)33)36(2)35-34-21)24(18)22(38)13-37-15-29(8-9-29)12-23(37)39/h11,16-17,22,27H,3-10,12-15H2,1-2H3/t16-,17+,22+/m0/s1.
What are the key properties of 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one?
5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one has a molecular weight of 594.08 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-7-fluoro-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-azaspiro[2.4]heptan-6-one is sourced from PubChem (CID 175927917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).