2-(2-fluorobutyl)-4-(1-methylpyrazol-4-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

C19H24FN7 — CID 142767804

IUPAC2-(2-fluorobutyl)-4-(1-methylpyrazol-4-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESCCC(F)Cc1nc2c(c(-c3cnn(C)c3)c1-c1nn[nH]n1)CCCCC2
InChIInChI=1S/C19H24FN7/c1-3-13(20)9-16-18(19-23-25-26-24-19)17(12-10-21-27(2)11-12)14-7-5-4-6-8-15(14)22-16/h10-11,13H,3-9H2,1-2H3,(H,23,24,25,26)
InChIKeyARBLQRIMAWKLNS-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.22
Rot. Bonds5

About 2-(2-fluorobutyl)-4-(1-methylpyrazol-4-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

2-(2-fluorobutyl)-4-(1-methylpyrazol-4-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 142767804) has the molecular formula C19H24FN7 and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-(2-fluorobutyl)-4-(1-methylpyrazol-4-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name2-(2-fluorobutyl)-4-(1-methylpyrazol-4-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID142767804
Molecular FormulaC19H24FN7
Molecular Weight369.45 g/mol
Exact Mass369.21
IUPAC Name2-(2-fluorobutyl)-4-(1-methylpyrazol-4-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESCCC(F)Cc1nc2c(c(-c3cnn(C)c3)c1-c1nn[nH]n1)CCCCC2
InChIInChI=1S/C19H24FN7/c1-3-13(20)9-16-18(19-23-25-26-24-19)17(12-10-21-27(2)11-12)14-7-5-4-6-8-15(14)22-16/h10-11,13H,3-9H2,1-2H3,(H,23,24,25,26)
InChIKeyARBLQRIMAWKLNS-UHFFFAOYSA-N
XLogP3.22
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-tert-butyl-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 90043074
N,N-diethyl-4-(2-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-amine
CID 90042931
N-methyl-2-(1-methylpyrazol-4-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 63351822
4-(3-fluorophenyl)-2-hexan-3-yloxy-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline
CID 144576758
2-cyclohexyl-4-pyridin-4-yl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 118589228
2-(2-methyloxolan-2-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine;molecular hydrogen
CID 144576807
4-[2-cyclopentyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-4-yl]-N-methylpyridin-2-amine
CID 90042917
2-(3,3-difluoropyrrolidin-1-yl)-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 123698479
4-(4-fluoro-3-methoxyphenyl)-2-[(2S)-2-(methoxymethyl)oxolan-2-yl]-3-(2H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline
CID 118589098
2-[1-(methoxymethyl)cyclopentyl]-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 90043658
4-(3-chlorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 90043177
4-(5-chlorothiophen-2-yl)-2-piperidin-1-yl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 73296266

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorobutyl)-4-(1-methylpyrazol-4-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The IUPAC name of 2-(2-fluorobutyl)-4-(1-methylpyrazol-4-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 142767804) is 2-(2-fluorobutyl)-4-(1-methylpyrazol-4-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.
What is the SMILES notation for 2-(2-fluorobutyl)-4-(1-methylpyrazol-4-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The canonical SMILES for 2-(2-fluorobutyl)-4-(1-methylpyrazol-4-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is CCC(F)Cc1nc2c(c(-c3cnn(C)c3)c1-c1nn[nH]n1)CCCCC2.
What is the InChIKey of 2-(2-fluorobutyl)-4-(1-methylpyrazol-4-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is ARBLQRIMAWKLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN7/c1-3-13(20)9-16-18(19-23-25-26-24-19)17(12-10-21-27(2)11-12)14-7-5-4-6-8-15(14)22-16/h10-11,13H,3-9H2,1-2H3,(H,23,24,25,26).
What are the key properties of 2-(2-fluorobutyl)-4-(1-methylpyrazol-4-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
2-(2-fluorobutyl)-4-(1-methylpyrazol-4-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 369.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorobutyl)-4-(1-methylpyrazol-4-yl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 142767804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).