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

C24H28FN5O — CID 90042667

IUPAC4-(4-fluorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESCOCC1(c2nc3c(c(-c4ccc(F)cc4)c2-c2nn[nH]n2)CCCCC3)CCCC1
InChIInChI=1S/C24H28FN5O/c1-31-15-24(13-5-6-14-24)22-21(23-27-29-30-28-23)20(16-9-11-17(25)12-10-16)18-7-3-2-4-8-19(18)26-22/h9-12H,2-8,13-15H2,1H3,(H,27,28,29,30)
InChIKeyYGNHBACRONMXMU-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.79
Rot. Bonds5

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

4-(4-fluorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 90042667) has the molecular formula C24H28FN5O and a molecular weight of 421.52 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID90042667
Molecular FormulaC24H28FN5O
Molecular Weight421.52 g/mol
Exact Mass421.23
IUPAC Name4-(4-fluorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESCOCC1(c2nc3c(c(-c4ccc(F)cc4)c2-c2nn[nH]n2)CCCCC3)CCCC1
InChIInChI=1S/C24H28FN5O/c1-31-15-24(13-5-6-14-24)22-21(23-27-29-30-28-23)20(16-9-11-17(25)12-10-16)18-7-3-2-4-8-19(18)26-22/h9-12H,2-8,13-15H2,1H3,(H,27,28,29,30)
InChIKeyYGNHBACRONMXMU-UHFFFAOYSA-N
XLogP4.79
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The IUPAC name of 4-(4-fluorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 90042667) is 4-(4-fluorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The canonical SMILES for 4-(4-fluorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is COCC1(c2nc3c(c(-c4ccc(F)cc4)c2-c2nn[nH]n2)CCCCC3)CCCC1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is YGNHBACRONMXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O/c1-31-15-24(13-5-6-14-24)22-21(23-27-29-30-28-23)20(16-9-11-17(25)12-10-16)18-7-3-2-4-8-19(18)26-22/h9-12H,2-8,13-15H2,1H3,(H,27,28,29,30).
What are the key properties of 4-(4-fluorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
4-(4-fluorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 421.52 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[1-(methoxymethyl)cyclopentyl]-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 90042667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).