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

C23H26FN5O — CID 90042344

IUPAC[1-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]cyclopentyl]methanol
SMILESOCC1(c2nc3c(c(-c4ccc(F)cc4)c2-c2nn[nH]n2)CCCCC3)CCCC1
InChIInChI=1S/C23H26FN5O/c24-16-10-8-15(9-11-16)19-17-6-2-1-3-7-18(17)25-21(20(19)22-26-28-29-27-22)23(14-30)12-4-5-13-23/h8-11,30H,1-7,12-14H2,(H,26,27,28,29)
InChIKeyPLONCAHJVHOPSN-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.14
Rot. Bonds4

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

[1-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]cyclopentyl]methanol (PubChem CID 90042344) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is [1-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]cyclopentyl]methanol.

Molecular Properties

Compound Name[1-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]cyclopentyl]methanol
PubChem CID90042344
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name[1-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]cyclopentyl]methanol
SMILESOCC1(c2nc3c(c(-c4ccc(F)cc4)c2-c2nn[nH]n2)CCCCC3)CCCC1
InChIInChI=1S/C23H26FN5O/c24-16-10-8-15(9-11-16)19-17-6-2-1-3-7-18(17)25-21(20(19)22-26-28-29-27-22)23(14-30)12-4-5-13-23/h8-11,30H,1-7,12-14H2,(H,26,27,28,29)
InChIKeyPLONCAHJVHOPSN-UHFFFAOYSA-N
XLogP4.14
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]cyclopentyl]methanol?
The IUPAC name of [1-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]cyclopentyl]methanol (CID 90042344) is [1-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]cyclopentyl]methanol.
What is the SMILES notation for [1-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]cyclopentyl]methanol?
The canonical SMILES for [1-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]cyclopentyl]methanol is OCC1(c2nc3c(c(-c4ccc(F)cc4)c2-c2nn[nH]n2)CCCCC3)CCCC1.
What is the InChIKey of [1-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]cyclopentyl]methanol?
The InChIKey is PLONCAHJVHOPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O/c24-16-10-8-15(9-11-16)19-17-6-2-1-3-7-18(17)25-21(20(19)22-26-28-29-27-22)23(14-30)12-4-5-13-23/h8-11,30H,1-7,12-14H2,(H,26,27,28,29).
What are the key properties of [1-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]cyclopentyl]methanol?
[1-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]cyclopentyl]methanol has a molecular weight of 407.49 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]cyclopentyl]methanol is sourced from PubChem (CID 90042344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).