tert-butyl 3-[(2,6-difluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H22F2N2O3 — CID 90040706

IUPACtert-butyl 3-[(2,6-difluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C21H22F2N2O3/c1-21(2,3)28-20(27)25-12-14-8-5-4-7-13(14)11-17(25)19(26)24-18-15(22)9-6-10-16(18)23/h4-10,17H,11-12H2,1-3H3,(H,24,26)
InChIKeyVCRSCNOXNHKQCM-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.27
Rot. Bonds2

About tert-butyl 3-[(2,6-difluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 3-[(2,6-difluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 90040706) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is tert-butyl 3-[(2,6-difluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,6-difluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID90040706
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Nametert-butyl 3-[(2,6-difluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C21H22F2N2O3/c1-21(2,3)28-20(27)25-12-14-8-5-4-7-13(14)11-17(25)19(26)24-18-15(22)9-6-10-16(18)23/h4-10,17H,11-12H2,1-3H3,(H,24,26)
InChIKeyVCRSCNOXNHKQCM-UHFFFAOYSA-N
XLogP4.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158058747
tert-butyl (3R)-3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126342484
tert-butyl (3S)-3-(phenacylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11269421
tert-butyl 3-(3-azabicyclo[3.2.1]octan-8-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15983261
(2S,3R)-3-hydroxy-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 44613199
tert-butyl 3-[[3-(morpholine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15983385
tert-butyl 3-(phenylmethoxycarbonylaminocarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733132
tert-butyl 3-(phenacylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 158456907
tert-butyl 3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118293692
tert-butyl 3-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4904980

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,6-difluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3-[(2,6-difluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 90040706) is tert-butyl 3-[(2,6-difluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,6-difluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,6-difluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)Nc1c(F)cccc1F.
What is the InChIKey of tert-butyl 3-[(2,6-difluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VCRSCNOXNHKQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-21(2,3)28-20(27)25-12-14-8-5-4-7-13(14)11-17(25)19(26)24-18-15(22)9-6-10-16(18)23/h4-10,17H,11-12H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 3-[(2,6-difluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 3-[(2,6-difluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 388.41 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,6-difluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 90040706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).