N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C21H31F3N4O — CID 78891585

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(CNC(=O)N1CCCN(CC(F)(F)F)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C21H31F3N4O/c1-20(2,28-11-8-17-6-3-4-7-18(17)14-28)15-25-19(29)27-10-5-9-26(12-13-27)16-21(22,23)24/h3-4,6-7H,5,8-16H2,1-2H3,(H,25,29)
InChIKeyHBPHFDZVGKDKJZ-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.10
Rot. Bonds4

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 78891585) has the molecular formula C21H31F3N4O and a molecular weight of 412.50 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID78891585
Molecular FormulaC21H31F3N4O
Molecular Weight412.50 g/mol
Exact Mass412.24
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)(CNC(=O)N1CCCN(CC(F)(F)F)CC1)N1CCc2ccccc2C1
InChIInChI=1S/C21H31F3N4O/c1-20(2,28-11-8-17-6-3-4-7-18(17)14-28)15-25-19(29)27-10-5-9-26(12-13-27)16-21(22,23)24/h3-4,6-7H,5,8-16H2,1-2H3,(H,25,29)
InChIKeyHBPHFDZVGKDKJZ-UHFFFAOYSA-N
XLogP3.10
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(2,2-dimethylpropyl)urea
CID 112840167
N-(2,2,2-trifluoroethyl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
CID 115616978
N-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 87003007
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]acetamide;dihydrochloride
CID 119850045
1-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]cyclohexane-1-carboxamide
CID 119850054
2-(cyclopropylmethylamino)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]acetamide
CID 119850036
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618569
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 32767562
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 78890870
N-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 87000022
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide
CID 119850056
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504846

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 78891585) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CC(C)(CNC(=O)N1CCCN(CC(F)(F)F)CC1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is HBPHFDZVGKDKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O/c1-20(2,28-11-8-17-6-3-4-7-18(17)14-28)15-25-19(29)27-10-5-9-26(12-13-27)16-21(22,23)24/h3-4,6-7H,5,8-16H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 412.50 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 78891585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).