6-[(S)-azepan-1-ium-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]quinoline

C24H26FN6+ — CID 7140793

IUPAC6-[(S)-azepan-1-ium-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]quinoline
SMILESFc1ccc(Cn2nnnc2[C@H](c2ccc3ncccc3c2)[NH+]2CCCCCC2)cc1
InChIInChI=1S/C24H25FN6/c25-21-10-7-18(8-11-21)17-31-24(27-28-29-31)23(30-14-3-1-2-4-15-30)20-9-12-22-19(16-20)6-5-13-26-22/h5-13,16,23H,1-4,14-15,17H2/p+1/t23-/m0/s1
InChIKeyAQHGAOLDHAVXDT-QHCPKHFHSA-O
MW417.51 g/mol
LogP2.96
Rot. Bonds5

About 6-[(S)-azepan-1-ium-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]quinoline

6-[(S)-azepan-1-ium-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]quinoline (PubChem CID 7140793) has the molecular formula C24H26FN6+ and a molecular weight of 417.51 g/mol. Its IUPAC name is 6-[(S)-azepan-1-ium-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]quinoline.

Molecular Properties

Compound Name6-[(S)-azepan-1-ium-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]quinoline
PubChem CID7140793
Molecular FormulaC24H26FN6+
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name6-[(S)-azepan-1-ium-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]quinoline
SMILESFc1ccc(Cn2nnnc2[C@H](c2ccc3ncccc3c2)[NH+]2CCCCCC2)cc1
InChIInChI=1S/C24H25FN6/c25-21-10-7-18(8-11-21)17-31-24(27-28-29-31)23(30-14-3-1-2-4-15-30)20-9-12-22-19(16-20)6-5-13-26-22/h5-13,16,23H,1-4,14-15,17H2/p+1/t23-/m0/s1
InChIKeyAQHGAOLDHAVXDT-QHCPKHFHSA-O
XLogP2.96
TPSA60.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(S)-azepan-1-ium-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]quinoline with MolForge

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Launch Full Analysis

Related Compounds

1-[(S)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7383061
1-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-quinolin-6-ylmethyl]piperidin-1-ium-4-ol
CID 7385373
1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
CID 7436538
1-[(R)-(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
CID 7396595
1-[(S)-(4-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396598
1-ethyl-4-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine-1,4-diium
CID 7396590
1-[(R)-(2-chlorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-ethylpiperazine-1,4-diium
CID 7396627
1-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7383091
1-cyclohexyl-5-[(R)-(4-fluorophenyl)-pyrrolidin-1-ium-1-ylmethyl]tetrazole
CID 7125336
1-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperidin-1-ium
CID 7242468
1-[(R)-(4-fluorophenyl)-[1-(3-methylbutyl)tetrazol-5-yl]methyl]-4-methylpiperazine-1,4-diium
CID 7397233
2-(4-fluorophenyl)sulfanyl-1-quinolin-6-ylethanamine
CID 81229129

Frequently Asked Questions

What is the IUPAC name of 6-[(S)-azepan-1-ium-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]quinoline?
The IUPAC name of 6-[(S)-azepan-1-ium-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]quinoline (CID 7140793) is 6-[(S)-azepan-1-ium-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]quinoline.
What is the SMILES notation for 6-[(S)-azepan-1-ium-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]quinoline?
The canonical SMILES for 6-[(S)-azepan-1-ium-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]quinoline is Fc1ccc(Cn2nnnc2[C@H](c2ccc3ncccc3c2)[NH+]2CCCCCC2)cc1.
What is the InChIKey of 6-[(S)-azepan-1-ium-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]quinoline?
The InChIKey is AQHGAOLDHAVXDT-QHCPKHFHSA-O. The full InChI is InChI=1S/C24H25FN6/c25-21-10-7-18(8-11-21)17-31-24(27-28-29-31)23(30-14-3-1-2-4-15-30)20-9-12-22-19(16-20)6-5-13-26-22/h5-13,16,23H,1-4,14-15,17H2/p+1/t23-/m0/s1.
What are the key properties of 6-[(S)-azepan-1-ium-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]quinoline?
6-[(S)-azepan-1-ium-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]quinoline has a molecular weight of 417.51 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(S)-azepan-1-ium-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]quinoline is sourced from PubChem (CID 7140793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).