4-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]phenol

C19H27N5O — CID 861193

IUPAC4-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]phenol
SMILESOc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCCCCC2)cc1
InChIInChI=1S/C19H27N5O/c25-17-11-9-15(10-12-17)18(23-13-5-1-2-6-14-23)19-20-21-22-24(19)16-7-3-4-8-16/h9-12,16,18,25H,1-8,13-14H2/t18-/m0/s1
InChIKeyLDSFOKKIFXLKEF-SFHVURJKSA-N
MW341.46 g/mol
LogP3.46
Rot. Bonds4

About 4-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]phenol

4-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]phenol (PubChem CID 861193) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]phenol.

Molecular Properties

Compound Name4-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]phenol
PubChem CID861193
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name4-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]phenol
SMILESOc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCCCCC2)cc1
InChIInChI=1S/C19H27N5O/c25-17-11-9-15(10-12-17)18(23-13-5-1-2-6-14-23)19-20-21-22-24(19)16-7-3-4-8-16/h9-12,16,18,25H,1-8,13-14H2/t18-/m0/s1
InChIKeyLDSFOKKIFXLKEF-SFHVURJKSA-N
XLogP3.46
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperidine
CID 3173834
4-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenol
CID 645947
1-[(1-cyclohexyltetrazol-5-yl)-phenylmethyl]piperidine-4-carboxamide
CID 3208573
1-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-4-methylpiperidine
CID 1433524
1-cyclohexyl-4-[(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
CID 3208575
4-[(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]thiomorpholine
CID 3193514
1-[(R)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidine
CID 858112
1-[(S)-(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]-4-cyclopentylpiperazine
CID 1443494
4-[(4-chlorophenyl)-(1-cyclopentyltetrazol-5-yl)methyl]thiomorpholine
CID 649276
4-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-N,N-dimethylaniline
CID 1433911
4-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-N,N-dimethylaniline
CID 1433910
1-[(1-cyclopentyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 3229259

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]phenol?
The IUPAC name of 4-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]phenol (CID 861193) is 4-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]phenol.
What is the SMILES notation for 4-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]phenol?
The canonical SMILES for 4-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]phenol is Oc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCCCCC2)cc1.
What is the InChIKey of 4-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]phenol?
The InChIKey is LDSFOKKIFXLKEF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H27N5O/c25-17-11-9-15(10-12-17)18(23-13-5-1-2-6-14-23)19-20-21-22-24(19)16-7-3-4-8-16/h9-12,16,18,25H,1-8,13-14H2/t18-/m0/s1.
What are the key properties of 4-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]phenol?
4-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]phenol has a molecular weight of 341.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]phenol is sourced from PubChem (CID 861193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).