1-[(2-tert-butyltetrazol-5-yl)methyl]-3-[(1S)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]urea

C17H23FN6O — CID 164633012

IUPAC1-[(2-tert-butyltetrazol-5-yl)methyl]-3-[(1S)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCC(C)(C)n1nnc(CNC(=O)N[C@H]2CCCc3c(F)cccc32)n1
InChIInChI=1S/C17H23FN6O/c1-17(2,3)24-22-15(21-23-24)10-19-16(25)20-14-9-5-6-11-12(14)7-4-8-13(11)18/h4,7-8,14H,5-6,9-10H2,1-3H3,(H2,19,20,25)/t14-/m0/s1
InChIKeyQOSPQWQZHQMTDV-AWEZNQCLSA-N
MW346.41 g/mol
LogP2.44
Rot. Bonds3

About 1-[(2-tert-butyltetrazol-5-yl)methyl]-3-[(1S)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]urea

1-[(2-tert-butyltetrazol-5-yl)methyl]-3-[(1S)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]urea (PubChem CID 164633012) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[(2-tert-butyltetrazol-5-yl)methyl]-3-[(1S)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[(2-tert-butyltetrazol-5-yl)methyl]-3-[(1S)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]urea
PubChem CID164633012
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name1-[(2-tert-butyltetrazol-5-yl)methyl]-3-[(1S)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]urea
SMILESCC(C)(C)n1nnc(CNC(=O)N[C@H]2CCCc3c(F)cccc32)n1
InChIInChI=1S/C17H23FN6O/c1-17(2,3)24-22-15(21-23-24)10-19-16(25)20-14-9-5-6-11-12(14)7-4-8-13(11)18/h4,7-8,14H,5-6,9-10H2,1-3H3,(H2,19,20,25)/t14-/m0/s1
InChIKeyQOSPQWQZHQMTDV-AWEZNQCLSA-N
XLogP2.44
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
CID 171787331
1-[(2,4-dimethylphenyl)methyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea
CID 86838353
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea
CID 86838349
1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(2-methylcyclohexyl)urea
CID 86838302
1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[2-(3-methyl-4-pyridinyl)ethyl]urea
CID 97242744
1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[2-(4-methoxypiperidin-1-yl)ethyl]urea
CID 71860616
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(4-fluoro-2,3-dihydro-1H-inden-1-yl)urea
CID 86838338
1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111505240
1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-7-yl)urea
CID 167916039
1-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(1H-pyrazol-5-ylmethyl)urea
CID 71923815
1-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 110904109
1-(5-fluoro-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(3-hydroxypropyl)urea
CID 111861119

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyltetrazol-5-yl)methyl]-3-[(1S)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The IUPAC name of 1-[(2-tert-butyltetrazol-5-yl)methyl]-3-[(1S)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]urea (CID 164633012) is 1-[(2-tert-butyltetrazol-5-yl)methyl]-3-[(1S)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]urea.
What is the SMILES notation for 1-[(2-tert-butyltetrazol-5-yl)methyl]-3-[(1S)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The canonical SMILES for 1-[(2-tert-butyltetrazol-5-yl)methyl]-3-[(1S)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]urea is CC(C)(C)n1nnc(CNC(=O)N[C@H]2CCCc3c(F)cccc32)n1.
What is the InChIKey of 1-[(2-tert-butyltetrazol-5-yl)methyl]-3-[(1S)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
The InChIKey is QOSPQWQZHQMTDV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-17(2,3)24-22-15(21-23-24)10-19-16(25)20-14-9-5-6-11-12(14)7-4-8-13(11)18/h4,7-8,14H,5-6,9-10H2,1-3H3,(H2,19,20,25)/t14-/m0/s1.
What are the key properties of 1-[(2-tert-butyltetrazol-5-yl)methyl]-3-[(1S)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]urea?
1-[(2-tert-butyltetrazol-5-yl)methyl]-3-[(1S)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]urea has a molecular weight of 346.41 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyltetrazol-5-yl)methyl]-3-[(1S)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]urea is sourced from PubChem (CID 164633012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).