[3-(5-aminotetrazol-1-yl)phenyl]-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C18H16F2N6O — CID 154850140

IUPAC[3-(5-aminotetrazol-1-yl)phenyl]-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1c2cc(F)cc(F)c2CCN1C(=O)c1cccc(-n2nnnc2N)c1
InChIInChI=1S/C18H16F2N6O/c1-10-15-8-12(19)9-16(20)14(15)5-6-25(10)17(27)11-3-2-4-13(7-11)26-18(21)22-23-24-26/h2-4,7-10H,5-6H2,1H3,(H2,21,22,24)
InChIKeyHRGAXAUIYRLBTI-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.28
Rot. Bonds2

About [3-(5-aminotetrazol-1-yl)phenyl]-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[3-(5-aminotetrazol-1-yl)phenyl]-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 154850140) has the molecular formula C18H16F2N6O and a molecular weight of 370.36 g/mol. Its IUPAC name is [3-(5-aminotetrazol-1-yl)phenyl]-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[3-(5-aminotetrazol-1-yl)phenyl]-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID154850140
Molecular FormulaC18H16F2N6O
Molecular Weight370.36 g/mol
Exact Mass370.14
IUPAC Name[3-(5-aminotetrazol-1-yl)phenyl]-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1c2cc(F)cc(F)c2CCN1C(=O)c1cccc(-n2nnnc2N)c1
InChIInChI=1S/C18H16F2N6O/c1-10-15-8-12(19)9-16(20)14(15)5-6-25(10)17(27)11-3-2-4-13(7-11)26-18(21)22-23-24-26/h2-4,7-10H,5-6H2,1H3,(H2,21,22,24)
InChIKeyHRGAXAUIYRLBTI-UHFFFAOYSA-N
XLogP2.28
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-1-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166404291
(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
CID 155963109
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(3-fluoro-4-methylphenyl)methanone
CID 86954667
3-(5-aminotetrazol-1-yl)-N-(3-piperidin-1-ylcyclobutyl)benzamide
CID 146103263
(3R)-1-(2,4-difluorophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93321851
2-[3-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetic acid
CID 167809841
(2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954607
1-[3-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]phenyl]pyrrolidin-2-one
CID 8950060
1-(3,5-difluorophenyl)tetrazol-5-amine
CID 79505913
5-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyrrole-3-carboxamide
CID 96528884
[3-(5-methyltetrazol-1-yl)phenyl]-morpholin-4-ylmethanone
CID 56763218
(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(2H-tetrazol-5-ylmethyl)phenyl]methanone
CID 166312922

Frequently Asked Questions

What is the IUPAC name of [3-(5-aminotetrazol-1-yl)phenyl]-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [3-(5-aminotetrazol-1-yl)phenyl]-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 154850140) is [3-(5-aminotetrazol-1-yl)phenyl]-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [3-(5-aminotetrazol-1-yl)phenyl]-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [3-(5-aminotetrazol-1-yl)phenyl]-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CC1c2cc(F)cc(F)c2CCN1C(=O)c1cccc(-n2nnnc2N)c1.
What is the InChIKey of [3-(5-aminotetrazol-1-yl)phenyl]-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is HRGAXAUIYRLBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N6O/c1-10-15-8-12(19)9-16(20)14(15)5-6-25(10)17(27)11-3-2-4-13(7-11)26-18(21)22-23-24-26/h2-4,7-10H,5-6H2,1H3,(H2,21,22,24).
What are the key properties of [3-(5-aminotetrazol-1-yl)phenyl]-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[3-(5-aminotetrazol-1-yl)phenyl]-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 370.36 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-aminotetrazol-1-yl)phenyl]-(5,7-difluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 154850140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).