6-[4-[1-[(1S,2S)-2-fluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

C20H26FN5O2 — CID 164577662

IUPAC6-[4-[1-[(1S,2S)-2-fluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCc3nnnn3[C@H]3CCCC[C@@H]3F)ccc2N1
InChIInChI=1S/C20H26FN5O2/c21-16-5-1-2-6-18(16)26-19(23-24-25-26)7-3-4-12-28-15-9-10-17-14(13-15)8-11-20(27)22-17/h9-10,13,16,18H,1-8,11-12H2,(H,22,27)/t16-,18-/m0/s1
InChIKeyAZIRYPMCGTWCHA-WMZOPIPTSA-N
MW387.46 g/mol
LogP3.41
Rot. Bonds7

About 6-[4-[1-[(1S,2S)-2-fluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

6-[4-[1-[(1S,2S)-2-fluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 164577662) has the molecular formula C20H26FN5O2 and a molecular weight of 387.46 g/mol. Its IUPAC name is 6-[4-[1-[(1S,2S)-2-fluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-[1-[(1S,2S)-2-fluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID164577662
Molecular FormulaC20H26FN5O2
Molecular Weight387.46 g/mol
Exact Mass387.21
IUPAC Name6-[4-[1-[(1S,2S)-2-fluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(OCCCCc3nnnn3[C@H]3CCCC[C@@H]3F)ccc2N1
InChIInChI=1S/C20H26FN5O2/c21-16-5-1-2-6-18(16)26-19(23-24-25-26)7-3-4-12-28-15-9-10-17-14(13-15)8-11-20(27)22-17/h9-10,13,16,18H,1-8,11-12H2,(H,22,27)/t16-,18-/m0/s1
InChIKeyAZIRYPMCGTWCHA-WMZOPIPTSA-N
XLogP3.41
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[(1S,2S)-2-fluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-[1-[(1S,2S)-2-fluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 164577662) is 6-[4-[1-[(1S,2S)-2-fluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-[1-[(1S,2S)-2-fluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-[1-[(1S,2S)-2-fluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(OCCCCc3nnnn3[C@H]3CCCC[C@@H]3F)ccc2N1.
What is the InChIKey of 6-[4-[1-[(1S,2S)-2-fluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is AZIRYPMCGTWCHA-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H26FN5O2/c21-16-5-1-2-6-18(16)26-19(23-24-25-26)7-3-4-12-28-15-9-10-17-14(13-15)8-11-20(27)22-17/h9-10,13,16,18H,1-8,11-12H2,(H,22,27)/t16-,18-/m0/s1.
What are the key properties of 6-[4-[1-[(1S,2S)-2-fluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
6-[4-[1-[(1S,2S)-2-fluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 387.46 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-[(1S,2S)-2-fluorocyclohexyl]tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 164577662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).