N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C20H26FN5O — CID 121497569

IUPACN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC1c2cc(F)ccc2CCN1C(=O)NCc1nncn1C1CCCCC1
InChIInChI=1S/C20H26FN5O/c1-14-18-11-16(21)8-7-15(18)9-10-25(14)20(27)22-12-19-24-23-13-26(19)17-5-3-2-4-6-17/h7-8,11,13-14,17H,2-6,9-10,12H2,1H3,(H,22,27)
InChIKeyDAOMONLRBHLYGC-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.75
Rot. Bonds3

About N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 121497569) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID121497569
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC NameN-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC1c2cc(F)ccc2CCN1C(=O)NCc1nncn1C1CCCCC1
InChIInChI=1S/C20H26FN5O/c1-14-18-11-16(21)8-7-15(18)9-10-25(14)20(27)22-12-19-24-23-13-26(19)17-5-3-2-4-6-17/h7-8,11,13-14,17H,2-6,9-10,12H2,1H3,(H,22,27)
InChIKeyDAOMONLRBHLYGC-UHFFFAOYSA-N
XLogP3.75
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 121497569) is N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC1c2cc(F)ccc2CCN1C(=O)NCc1nncn1C1CCCCC1.
What is the InChIKey of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is DAOMONLRBHLYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O/c1-14-18-11-16(21)8-7-15(18)9-10-25(14)20(27)22-12-19-24-23-13-26(19)17-5-3-2-4-6-17/h7-8,11,13-14,17H,2-6,9-10,12H2,1H3,(H,22,27).
What are the key properties of N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 371.46 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 121497569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).