[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-[[(2S)-oxolan-2-yl]methyl]-(pyridin-3-ylmethyl)azanium

C23H30FN6O+ — CID 7141020

IUPAC[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-[[(2S)-oxolan-2-yl]methyl]-(pyridin-3-ylmethyl)azanium
SMILESCC(C)(C)n1nnnc1[C@H](c1ccc(F)cc1)[NH+](Cc1cccnc1)C[C@@H]1CCCO1
InChIInChI=1S/C23H29FN6O/c1-23(2,3)30-22(26-27-28-30)21(18-8-10-19(24)11-9-18)29(16-20-7-5-13-31-20)15-17-6-4-12-25-14-17/h4,6,8-12,14,20-21H,5,7,13,15-16H2,1-3H3/p+1/t20-,21-/m0/s1
InChIKeyRZCVFFIBQSDYMN-SFTDATJTSA-O
MW425.53 g/mol
LogP2.32
Rot. Bonds7

About [(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-[[(2S)-oxolan-2-yl]methyl]-(pyridin-3-ylmethyl)azanium

[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-[[(2S)-oxolan-2-yl]methyl]-(pyridin-3-ylmethyl)azanium (PubChem CID 7141020) has the molecular formula C23H30FN6O+ and a molecular weight of 425.53 g/mol. Its IUPAC name is [(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-[[(2S)-oxolan-2-yl]methyl]-(pyridin-3-ylmethyl)azanium.

Molecular Properties

Compound Name[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-[[(2S)-oxolan-2-yl]methyl]-(pyridin-3-ylmethyl)azanium
PubChem CID7141020
Molecular FormulaC23H30FN6O+
Molecular Weight425.53 g/mol
Exact Mass425.25
IUPAC Name[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-[[(2S)-oxolan-2-yl]methyl]-(pyridin-3-ylmethyl)azanium
SMILESCC(C)(C)n1nnnc1[C@H](c1ccc(F)cc1)[NH+](Cc1cccnc1)C[C@@H]1CCCO1
InChIInChI=1S/C23H29FN6O/c1-23(2,3)30-22(26-27-28-30)21(18-8-10-19(24)11-9-18)29(16-20-7-5-13-31-20)15-17-6-4-12-25-14-17/h4,6,8-12,14,20-21H,5,7,13,15-16H2,1-3H3/p+1/t20-,21-/m0/s1
InChIKeyRZCVFFIBQSDYMN-SFTDATJTSA-O
XLogP2.32
TPSA70.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-[[(2S)-oxolan-2-yl]methyl]-(pyridin-3-ylmethyl)azanium with MolForge

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Related Compounds

1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
CID 171700106
1-(oxolan-2-yl)-3-pyridin-3-ylpropan-2-amine
CID 62604735
(1R)-1-(1-cyclopentyltetrazol-5-yl)-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 124764092
1-tert-butyl-5-[[1-(oxolan-2-ylmethyl)-5-phenylimidazol-2-yl]sulfanylmethyl]tetrazole
CID 138038844
(1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanamine
CID 124764168
3-[(R)-(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]pyridine
CID 1492586
(1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine
CID 25413953
N-[(S)-(4-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-N-methylaniline
CID 1375153
2-(4-fluorophenyl)-N-methyl-N-[2-(oxan-2-yl)ethyl]-3-pyridin-3-ylpropanamide
CID 110619177
1-benzyl-4-[(R)-(4-fluorophenyl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperazine
CID 51625706
1-[(R)-(4-fluorophenyl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]piperidine
CID 861168
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine
CID 1443464

Frequently Asked Questions

What is the IUPAC name of [(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-[[(2S)-oxolan-2-yl]methyl]-(pyridin-3-ylmethyl)azanium?
The IUPAC name of [(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-[[(2S)-oxolan-2-yl]methyl]-(pyridin-3-ylmethyl)azanium (CID 7141020) is [(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-[[(2S)-oxolan-2-yl]methyl]-(pyridin-3-ylmethyl)azanium.
What is the SMILES notation for [(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-[[(2S)-oxolan-2-yl]methyl]-(pyridin-3-ylmethyl)azanium?
The canonical SMILES for [(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-[[(2S)-oxolan-2-yl]methyl]-(pyridin-3-ylmethyl)azanium is CC(C)(C)n1nnnc1[C@H](c1ccc(F)cc1)[NH+](Cc1cccnc1)C[C@@H]1CCCO1.
What is the InChIKey of [(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-[[(2S)-oxolan-2-yl]methyl]-(pyridin-3-ylmethyl)azanium?
The InChIKey is RZCVFFIBQSDYMN-SFTDATJTSA-O. The full InChI is InChI=1S/C23H29FN6O/c1-23(2,3)30-22(26-27-28-30)21(18-8-10-19(24)11-9-18)29(16-20-7-5-13-31-20)15-17-6-4-12-25-14-17/h4,6,8-12,14,20-21H,5,7,13,15-16H2,1-3H3/p+1/t20-,21-/m0/s1.
What are the key properties of [(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-[[(2S)-oxolan-2-yl]methyl]-(pyridin-3-ylmethyl)azanium?
[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-[[(2S)-oxolan-2-yl]methyl]-(pyridin-3-ylmethyl)azanium has a molecular weight of 425.53 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-[[(2S)-oxolan-2-yl]methyl]-(pyridin-3-ylmethyl)azanium is sourced from PubChem (CID 7141020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).