1-[4-[3-(4-chloro-1-ethoxyisoquinolin-5-yl)-2,2-dimethylpropanoyl]-3,5-difluorophenyl]ethyl carbamate

C25H25ClF2N2O4 — CID 151704098

IUPAC1-[4-[3-(4-chloro-1-ethoxyisoquinolin-5-yl)-2,2-dimethylpropanoyl]-3,5-difluorophenyl]ethyl carbamate
SMILESCCOc1ncc(Cl)c2c(CC(C)(C)C(=O)c3c(F)cc(C(C)OC(N)=O)cc3F)cccc12
InChIInChI=1S/C25H25ClF2N2O4/c1-5-33-23-16-8-6-7-14(20(16)17(26)12-30-23)11-25(3,4)22(31)21-18(27)9-15(10-19(21)28)13(2)34-24(29)32/h6-10,12-13H,5,11H2,1-4H3,(H2,29,32)
InChIKeyRFFGFZJHVJVFFL-UHFFFAOYSA-N
MW490.93 g/mol
LogP6.17
Rot. Bonds8

About 1-[4-[3-(4-chloro-1-ethoxyisoquinolin-5-yl)-2,2-dimethylpropanoyl]-3,5-difluorophenyl]ethyl carbamate

1-[4-[3-(4-chloro-1-ethoxyisoquinolin-5-yl)-2,2-dimethylpropanoyl]-3,5-difluorophenyl]ethyl carbamate (PubChem CID 151704098) has the molecular formula C25H25ClF2N2O4 and a molecular weight of 490.93 g/mol. Its IUPAC name is 1-[4-[3-(4-chloro-1-ethoxyisoquinolin-5-yl)-2,2-dimethylpropanoyl]-3,5-difluorophenyl]ethyl carbamate.

Molecular Properties

Compound Name1-[4-[3-(4-chloro-1-ethoxyisoquinolin-5-yl)-2,2-dimethylpropanoyl]-3,5-difluorophenyl]ethyl carbamate
PubChem CID151704098
Molecular FormulaC25H25ClF2N2O4
Molecular Weight490.93 g/mol
Exact Mass490.15
IUPAC Name1-[4-[3-(4-chloro-1-ethoxyisoquinolin-5-yl)-2,2-dimethylpropanoyl]-3,5-difluorophenyl]ethyl carbamate
SMILESCCOc1ncc(Cl)c2c(CC(C)(C)C(=O)c3c(F)cc(C(C)OC(N)=O)cc3F)cccc12
InChIInChI=1S/C25H25ClF2N2O4/c1-5-33-23-16-8-6-7-14(20(16)17(26)12-30-23)11-25(3,4)22(31)21-18(27)9-15(10-19(21)28)13(2)34-24(29)32/h6-10,12-13H,5,11H2,1-4H3,(H2,29,32)
InChIKeyRFFGFZJHVJVFFL-UHFFFAOYSA-N
XLogP6.17
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.93
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]-3-methylbutyl] carbamate
CID 118326319
1-(3-fluorophenyl)ethyl carbamate
CID 174605012
[(1R)-1-[4-(1-ethoxy-3-methylisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamic acid
CID 129114317
1-(3-chlorophenyl)ethyl carbamate
CID 121415275
[(1S)-1-(4-chlorophenyl)ethyl] carbamate
CID 174363782
1-naphthalen-1-ylethyl carbamate
CID 14959373
[(1R)-1-(2-chlorophenyl)ethyl] carbamate
CID 89448731
2-[3-chloro-4-(1-ethoxy-4-methylisoquinoline-5-carbonyl)phenyl]propan-2-ylcarbamic acid
CID 118326236
methyl (3S)-3-amino-3-(3-chloro-4-ethoxy-5-fluorophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171251325
3-amino-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropan-1-one
CID 130512257
tert-butyl N-[1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluoro-2-phenylmethoxyphenyl]ethyl]carbamate
CID 140785515
tert-butyl N-[2-cyclohexyl-1-[4-(1-ethoxyisoquinoline-5-carbonyl)-3,5-difluorophenyl]ethyl]carbamate
CID 140785563

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chloro-1-ethoxyisoquinolin-5-yl)-2,2-dimethylpropanoyl]-3,5-difluorophenyl]ethyl carbamate?
The IUPAC name of 1-[4-[3-(4-chloro-1-ethoxyisoquinolin-5-yl)-2,2-dimethylpropanoyl]-3,5-difluorophenyl]ethyl carbamate (CID 151704098) is 1-[4-[3-(4-chloro-1-ethoxyisoquinolin-5-yl)-2,2-dimethylpropanoyl]-3,5-difluorophenyl]ethyl carbamate.
What is the SMILES notation for 1-[4-[3-(4-chloro-1-ethoxyisoquinolin-5-yl)-2,2-dimethylpropanoyl]-3,5-difluorophenyl]ethyl carbamate?
The canonical SMILES for 1-[4-[3-(4-chloro-1-ethoxyisoquinolin-5-yl)-2,2-dimethylpropanoyl]-3,5-difluorophenyl]ethyl carbamate is CCOc1ncc(Cl)c2c(CC(C)(C)C(=O)c3c(F)cc(C(C)OC(N)=O)cc3F)cccc12.
What is the InChIKey of 1-[4-[3-(4-chloro-1-ethoxyisoquinolin-5-yl)-2,2-dimethylpropanoyl]-3,5-difluorophenyl]ethyl carbamate?
The InChIKey is RFFGFZJHVJVFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N2O4/c1-5-33-23-16-8-6-7-14(20(16)17(26)12-30-23)11-25(3,4)22(31)21-18(27)9-15(10-19(21)28)13(2)34-24(29)32/h6-10,12-13H,5,11H2,1-4H3,(H2,29,32).
What are the key properties of 1-[4-[3-(4-chloro-1-ethoxyisoquinolin-5-yl)-2,2-dimethylpropanoyl]-3,5-difluorophenyl]ethyl carbamate?
1-[4-[3-(4-chloro-1-ethoxyisoquinolin-5-yl)-2,2-dimethylpropanoyl]-3,5-difluorophenyl]ethyl carbamate has a molecular weight of 490.93 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-chloro-1-ethoxyisoquinolin-5-yl)-2,2-dimethylpropanoyl]-3,5-difluorophenyl]ethyl carbamate is sourced from PubChem (CID 151704098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).