(1S)-7-fluoro-1-methyl-N-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C14H16FN5O — CID 97445913

IUPAC(1S)-7-fluoro-1-methyl-N-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC[C@H]1c2cc(F)ccc2CCN1C(=O)Nc1cn(C)nn1
InChIInChI=1S/C14H16FN5O/c1-9-12-7-11(15)4-3-10(12)5-6-20(9)14(21)16-13-8-19(2)18-17-13/h3-4,7-9H,5-6H2,1-2H3,(H,16,21)/t9-/m0/s1
InChIKeyKHTWWQRTFSLIMO-VIFPVBQESA-N
MW289.31 g/mol
LogP2.11
Rot. Bonds1

About (1S)-7-fluoro-1-methyl-N-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-7-fluoro-1-methyl-N-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 97445913) has the molecular formula C14H16FN5O and a molecular weight of 289.31 g/mol. Its IUPAC name is (1S)-7-fluoro-1-methyl-N-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name(1S)-7-fluoro-1-methyl-N-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID97445913
Molecular FormulaC14H16FN5O
Molecular Weight289.31 g/mol
Exact Mass289.13
IUPAC Name(1S)-7-fluoro-1-methyl-N-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESC[C@H]1c2cc(F)ccc2CCN1C(=O)Nc1cn(C)nn1
InChIInChI=1S/C14H16FN5O/c1-9-12-7-11(15)4-3-10(12)5-6-20(9)14(21)16-13-8-19(2)18-17-13/h3-4,7-9H,5-6H2,1-2H3,(H,16,21)/t9-/m0/s1
InChIKeyKHTWWQRTFSLIMO-VIFPVBQESA-N
XLogP2.11
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-fluoro-1-methyl-N-(6-methylsulfonylpyridazin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 166280780
(2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954607
(4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954520
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121497569
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone
CID 118766923
(7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide
CID 51857953
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(3-fluoro-4-methylphenyl)methanone
CID 86954667
(1S)-7-fluoro-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 126445002
methyl 4-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate
CID 96570175
methyl 4-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylate
CID 96570176
1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone
CID 96521690
5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide
CID 96528884

Frequently Asked Questions

What is the IUPAC name of (1S)-7-fluoro-1-methyl-N-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of (1S)-7-fluoro-1-methyl-N-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 97445913) is (1S)-7-fluoro-1-methyl-N-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for (1S)-7-fluoro-1-methyl-N-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for (1S)-7-fluoro-1-methyl-N-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is C[C@H]1c2cc(F)ccc2CCN1C(=O)Nc1cn(C)nn1.
What is the InChIKey of (1S)-7-fluoro-1-methyl-N-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is KHTWWQRTFSLIMO-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16FN5O/c1-9-12-7-11(15)4-3-10(12)5-6-20(9)14(21)16-13-8-19(2)18-17-13/h3-4,7-9H,5-6H2,1-2H3,(H,16,21)/t9-/m0/s1.
What are the key properties of (1S)-7-fluoro-1-methyl-N-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
(1S)-7-fluoro-1-methyl-N-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 289.31 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-fluoro-1-methyl-N-(1-methyltriazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 97445913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).