N-isoquinolin-5-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide

C23H23F3N4O — CID 78871875

IUPACN-isoquinolin-5-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc2cnccc12)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H23F3N4O/c24-23(25,26)19-7-5-17(6-8-19)16-29-11-2-12-30(14-13-29)22(31)28-21-4-1-3-18-15-27-10-9-20(18)21/h1,3-10,15H,2,11-14,16H2,(H,28,31)
InChIKeyYBMYRBSTRWOMGN-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.99
Rot. Bonds3

About N-isoquinolin-5-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide

N-isoquinolin-5-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide (PubChem CID 78871875) has the molecular formula C23H23F3N4O and a molecular weight of 428.46 g/mol. Its IUPAC name is N-isoquinolin-5-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-isoquinolin-5-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
PubChem CID78871875
Molecular FormulaC23H23F3N4O
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC NameN-isoquinolin-5-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc2cnccc12)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H23F3N4O/c24-23(25,26)19-7-5-17(6-8-19)16-29-11-2-12-30(14-13-29)22(31)28-21-4-1-3-18-15-27-10-9-20(18)21/h1,3-10,15H,2,11-14,16H2,(H,28,31)
InChIKeyYBMYRBSTRWOMGN-UHFFFAOYSA-N
XLogP4.99
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-naphthalen-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
CID 3339911
aniline;N-isoquinolin-5-yl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 143944897
4-(3-chloro-2-pyridinyl)-N-isoquinolin-5-ylpiperazine-1-carboxamide
CID 46182544
4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122021703
N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
CID 23993903
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 17087722
1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
CID 25097760
N-(2-tert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113108670
N-[1-[(4-fluorophenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
CID 21098440
N-naphthalen-2-yl-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
CID 74224967
N-isoquinolin-5-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienamide
CID 76534089
4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23818837

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-5-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-isoquinolin-5-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide (CID 78871875) is N-isoquinolin-5-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-isoquinolin-5-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-isoquinolin-5-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide is O=C(Nc1cccc2cnccc12)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-isoquinolin-5-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is YBMYRBSTRWOMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O/c24-23(25,26)19-7-5-17(6-8-19)16-29-11-2-12-30(14-13-29)22(31)28-21-4-1-3-18-15-27-10-9-20(18)21/h1,3-10,15H,2,11-14,16H2,(H,28,31).
What are the key properties of N-isoquinolin-5-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide?
N-isoquinolin-5-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-5-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 78871875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).