2-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(isoquinolin-1-ylmethyl)azepan-1-yl]ethanone

C32H31F2N5O — CID 163978901

IUPAC2-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(isoquinolin-1-ylmethyl)azepan-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1C1=CCC(F)C=C1)N1CCCC(Cc2nccc3ccccc23)CC1
InChIInChI=1S/C32H31F2N5O/c33-26-11-7-24(8-12-26)31-36-32(25-9-13-27(34)14-10-25)39(37-31)21-30(40)38-18-3-4-22(16-19-38)20-29-28-6-2-1-5-23(28)15-17-35-29/h1-2,5-13,15,17,22,27H,3-4,14,16,18-21H2
InChIKeySWPUFRBLJCXZMU-UHFFFAOYSA-N
MW539.63 g/mol
LogP6.19
Rot. Bonds6

About 2-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(isoquinolin-1-ylmethyl)azepan-1-yl]ethanone

2-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(isoquinolin-1-ylmethyl)azepan-1-yl]ethanone (PubChem CID 163978901) has the molecular formula C32H31F2N5O and a molecular weight of 539.63 g/mol. Its IUPAC name is 2-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(isoquinolin-1-ylmethyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(isoquinolin-1-ylmethyl)azepan-1-yl]ethanone
PubChem CID163978901
Molecular FormulaC32H31F2N5O
Molecular Weight539.63 g/mol
Exact Mass539.25
IUPAC Name2-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(isoquinolin-1-ylmethyl)azepan-1-yl]ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1C1=CCC(F)C=C1)N1CCCC(Cc2nccc3ccccc23)CC1
InChIInChI=1S/C32H31F2N5O/c33-26-11-7-24(8-12-26)31-36-32(25-9-13-27(34)14-10-25)39(37-31)21-30(40)38-18-3-4-22(16-19-38)20-29-28-6-2-1-5-23(28)15-17-35-29/h1-2,5-13,15,17,22,27H,3-4,14,16,18-21H2
InChIKeySWPUFRBLJCXZMU-UHFFFAOYSA-N
XLogP6.19
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(isoquinolin-1-ylmethyl)azepan-1-yl]ethanone with MolForge

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Related Compounds

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(3-pyridin-2-ylazetidin-1-yl)ethanone
CID 71586324
2-[5-cyclopentyl-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(4-methyl-2-pyridinyl)ethyl]piperidin-1-yl]ethanone
CID 123302791
1-[4-(5-amino-1,3,4-oxadiazol-2-yl)piperidin-1-yl]-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone
CID 71585924
1-[(4S)-4-aminoazepan-1-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
CID 95723061
2-[2-[(4R)-4-ethylazepan-1-yl]-2-oxoethyl]phthalazin-1-one
CID 99481238
1-[1-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperidin-4-yl]-5-thiophen-2-ylpyridin-2-one
CID 71585517
6-[4-[2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]ethanone;2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 159013552
1-(7-amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]ethanone
CID 71585518
2-(3,5-diphenyl-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone
CID 654746
4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-[4-(4-fluorophenyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-triazol-3-one
CID 56941645
2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 95724840
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 56822661

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(isoquinolin-1-ylmethyl)azepan-1-yl]ethanone?
The IUPAC name of 2-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(isoquinolin-1-ylmethyl)azepan-1-yl]ethanone (CID 163978901) is 2-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(isoquinolin-1-ylmethyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(isoquinolin-1-ylmethyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(isoquinolin-1-ylmethyl)azepan-1-yl]ethanone is O=C(Cn1nc(-c2ccc(F)cc2)nc1C1=CCC(F)C=C1)N1CCCC(Cc2nccc3ccccc23)CC1.
What is the InChIKey of 2-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(isoquinolin-1-ylmethyl)azepan-1-yl]ethanone?
The InChIKey is SWPUFRBLJCXZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O/c33-26-11-7-24(8-12-26)31-36-32(25-9-13-27(34)14-10-25)39(37-31)21-30(40)38-18-3-4-22(16-19-38)20-29-28-6-2-1-5-23(28)15-17-35-29/h1-2,5-13,15,17,22,27H,3-4,14,16,18-21H2.
What are the key properties of 2-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(isoquinolin-1-ylmethyl)azepan-1-yl]ethanone?
2-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(isoquinolin-1-ylmethyl)azepan-1-yl]ethanone has a molecular weight of 539.63 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorocyclohexa-1,5-dien-1-yl)-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-(isoquinolin-1-ylmethyl)azepan-1-yl]ethanone is sourced from PubChem (CID 163978901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).