4-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-4,12-diazaspiro[7.7]pentadecane

C38H46F5N3O — CID 164923955

IUPAC4-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-4,12-diazaspiro[7.7]pentadecane
SMILESC[C@@H]1Cc2cc(OCc3ccccc3)ccc2C(c2c(F)cc(N3CCCC4(CCCNCCC4)CCC3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C38H46F5N3O/c1-27-21-29-22-31(47-25-28-9-3-2-4-10-28)11-12-32(29)36(46(27)26-38(41,42)43)35-33(39)23-30(24-34(35)40)45-19-7-15-37(16-8-20-45)13-5-17-44-18-6-14-37/h2-4,9-12,22-24,27,36,44H,5-8,13-21,25-26H2,1H3/t27-,36?/m1/s1
InChIKeyYPWAFIBKIHTYSI-YEBNLHQGSA-N
MW655.80 g/mol
LogP8.97
Rot. Bonds6

About 4-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-4,12-diazaspiro[7.7]pentadecane

4-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-4,12-diazaspiro[7.7]pentadecane (PubChem CID 164923955) has the molecular formula C38H46F5N3O and a molecular weight of 655.80 g/mol. Its IUPAC name is 4-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-4,12-diazaspiro[7.7]pentadecane.

Molecular Properties

Compound Name4-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-4,12-diazaspiro[7.7]pentadecane
PubChem CID164923955
Molecular FormulaC38H46F5N3O
Molecular Weight655.80 g/mol
Exact Mass655.36
IUPAC Name4-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-4,12-diazaspiro[7.7]pentadecane
SMILESC[C@@H]1Cc2cc(OCc3ccccc3)ccc2C(c2c(F)cc(N3CCCC4(CCCNCCC4)CCC3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C38H46F5N3O/c1-27-21-29-22-31(47-25-28-9-3-2-4-10-28)11-12-32(29)36(46(27)26-38(41,42)43)35-33(39)23-30(24-34(35)40)45-19-7-15-37(16-8-20-45)13-5-17-44-18-6-14-37/h2-4,9-12,22-24,27,36,44H,5-8,13-21,25-26H2,1H3/t27-,36?/m1/s1
InChIKeyYPWAFIBKIHTYSI-YEBNLHQGSA-N
XLogP8.97
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 4-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-4,12-diazaspiro[7.7]pentadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(3R)-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[5.5]undecane
CID 164923956
8-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2,8-diazaspiro[3.6]decane
CID 164924175
2-[6-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-1,6-diazecan-1-yl]acetic acid
CID 164922942
(3R)-1-[4-(2,6-diazaspiro[3.4]octan-6-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 164923974
(3R)-1-[4-(2,7-diazaspiro[3.4]octan-2-yl)-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 164922945
2-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,9-diazaspiro[4.7]dodecane
CID 164924255
(3R)-1-[4-(azacyclododec-7-yloxy)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 164923638
1-[4-(8-azaspiro[3.6]decan-2-yloxy)-2,6-difluorophenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline;ethane
CID 164924417
4-[(1R,3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenol
CID 175126455
9-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-2-azaspiro[4.7]dodecane
CID 164923648
3-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-9-azaspiro[5.6]dodecane
CID 164924439
2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,10-diazaspiro[5.6]dodecan-10-yl]acetaldehyde;methanol
CID 164924455

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-4,12-diazaspiro[7.7]pentadecane?
The IUPAC name of 4-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-4,12-diazaspiro[7.7]pentadecane (CID 164923955) is 4-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-4,12-diazaspiro[7.7]pentadecane.
What is the SMILES notation for 4-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-4,12-diazaspiro[7.7]pentadecane?
The canonical SMILES for 4-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-4,12-diazaspiro[7.7]pentadecane is C[C@@H]1Cc2cc(OCc3ccccc3)ccc2C(c2c(F)cc(N3CCCC4(CCCNCCC4)CCC3)cc2F)N1CC(F)(F)F.
What is the InChIKey of 4-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-4,12-diazaspiro[7.7]pentadecane?
The InChIKey is YPWAFIBKIHTYSI-YEBNLHQGSA-N. The full InChI is InChI=1S/C38H46F5N3O/c1-27-21-29-22-31(47-25-28-9-3-2-4-10-28)11-12-32(29)36(46(27)26-38(41,42)43)35-33(39)23-30(24-34(35)40)45-19-7-15-37(16-8-20-45)13-5-17-44-18-6-14-37/h2-4,9-12,22-24,27,36,44H,5-8,13-21,25-26H2,1H3/t27-,36?/m1/s1.
What are the key properties of 4-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-4,12-diazaspiro[7.7]pentadecane?
4-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-4,12-diazaspiro[7.7]pentadecane has a molecular weight of 655.80 g/mol, XLogP of 8.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-difluoro-4-[(3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-4,12-diazaspiro[7.7]pentadecane is sourced from PubChem (CID 164923955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).