(3aR,6R,7aS)-7a-(2-fluorophenyl)-6-phenylmethoxy-3,3a,4,5,6,7-hexahydro-1H-2,1-benzoxazole

C20H22FNO2 — CID 67477921

IUPAC(3aR,6R,7aS)-7a-(2-fluorophenyl)-6-phenylmethoxy-3,3a,4,5,6,7-hexahydro-1H-2,1-benzoxazole
SMILESFc1ccccc1[C@]12C[C@H](OCc3ccccc3)CC[C@H]1CON2
InChIInChI=1S/C20H22FNO2/c21-19-9-5-4-8-18(19)20-12-17(11-10-16(20)14-24-22-20)23-13-15-6-2-1-3-7-15/h1-9,16-17,22H,10-14H2/t16-,17+,20-/m0/s1
InChIKeyIKPREIUKZCDAAK-QKLQHJQFSA-N
MW327.40 g/mol
LogP3.94
Rot. Bonds4

About (3aR,6R,7aS)-7a-(2-fluorophenyl)-6-phenylmethoxy-3,3a,4,5,6,7-hexahydro-1H-2,1-benzoxazole

(3aR,6R,7aS)-7a-(2-fluorophenyl)-6-phenylmethoxy-3,3a,4,5,6,7-hexahydro-1H-2,1-benzoxazole (PubChem CID 67477921) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is (3aR,6R,7aS)-7a-(2-fluorophenyl)-6-phenylmethoxy-3,3a,4,5,6,7-hexahydro-1H-2,1-benzoxazole.

Molecular Properties

Compound Name(3aR,6R,7aS)-7a-(2-fluorophenyl)-6-phenylmethoxy-3,3a,4,5,6,7-hexahydro-1H-2,1-benzoxazole
PubChem CID67477921
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name(3aR,6R,7aS)-7a-(2-fluorophenyl)-6-phenylmethoxy-3,3a,4,5,6,7-hexahydro-1H-2,1-benzoxazole
SMILESFc1ccccc1[C@]12C[C@H](OCc3ccccc3)CC[C@H]1CON2
InChIInChI=1S/C20H22FNO2/c21-19-9-5-4-8-18(19)20-12-17(11-10-16(20)14-24-22-20)23-13-15-6-2-1-3-7-15/h1-9,16-17,22H,10-14H2/t16-,17+,20-/m0/s1
InChIKeyIKPREIUKZCDAAK-QKLQHJQFSA-N
XLogP3.94
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-5-ethoxy-6a-(2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
CID 70260121
(6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
CID 70258489
(3aR,5S,6aS)-6a-(2-fluorophenyl)-5-methyl-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
CID 118281847
(3aS,5S,6aR)-5-[(3,4-difluorophenyl)methoxy]-3a-(2-fluorophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan
CID 157091197
4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecane
CID 86820394
benzyl 6a-(5-bromo-2-fluorophenyl)-3,3a,4,6-tetrahydro-1H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylate
CID 86762752
[1-(2-ethenyl-3-fluorophenyl)-3-phenylmethoxycyclohexyl]methanol
CID 156775293
(4-phenylcyclohexyl)oxymethylbenzene
CID 11043723
(5S)-5-phenylmethoxyoxan-2-ol
CID 138637450
(3aR,6aS)-6a-(2-fluorophenyl)spiro[1,3,3a,6-tetrahydrofuro[3,4-c][1,2]oxazole-4,1'-cyclopropane]
CID 154520053
(3aR,5R,7aS)-7a-(5-bromo-2,4-difluorophenyl)-5-(phenylmethoxymethyl)-1,3,3a,4,5,7-hexahydropyrano[3,4-c][1,2]oxazole
CID 86721296
6,15,24,33-tetrakis(phenylmethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173466945

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aS)-7a-(2-fluorophenyl)-6-phenylmethoxy-3,3a,4,5,6,7-hexahydro-1H-2,1-benzoxazole?
The IUPAC name of (3aR,6R,7aS)-7a-(2-fluorophenyl)-6-phenylmethoxy-3,3a,4,5,6,7-hexahydro-1H-2,1-benzoxazole (CID 67477921) is (3aR,6R,7aS)-7a-(2-fluorophenyl)-6-phenylmethoxy-3,3a,4,5,6,7-hexahydro-1H-2,1-benzoxazole.
What is the SMILES notation for (3aR,6R,7aS)-7a-(2-fluorophenyl)-6-phenylmethoxy-3,3a,4,5,6,7-hexahydro-1H-2,1-benzoxazole?
The canonical SMILES for (3aR,6R,7aS)-7a-(2-fluorophenyl)-6-phenylmethoxy-3,3a,4,5,6,7-hexahydro-1H-2,1-benzoxazole is Fc1ccccc1[C@]12C[C@H](OCc3ccccc3)CC[C@H]1CON2.
What is the InChIKey of (3aR,6R,7aS)-7a-(2-fluorophenyl)-6-phenylmethoxy-3,3a,4,5,6,7-hexahydro-1H-2,1-benzoxazole?
The InChIKey is IKPREIUKZCDAAK-QKLQHJQFSA-N. The full InChI is InChI=1S/C20H22FNO2/c21-19-9-5-4-8-18(19)20-12-17(11-10-16(20)14-24-22-20)23-13-15-6-2-1-3-7-15/h1-9,16-17,22H,10-14H2/t16-,17+,20-/m0/s1.
What are the key properties of (3aR,6R,7aS)-7a-(2-fluorophenyl)-6-phenylmethoxy-3,3a,4,5,6,7-hexahydro-1H-2,1-benzoxazole?
(3aR,6R,7aS)-7a-(2-fluorophenyl)-6-phenylmethoxy-3,3a,4,5,6,7-hexahydro-1H-2,1-benzoxazole has a molecular weight of 327.40 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aS)-7a-(2-fluorophenyl)-6-phenylmethoxy-3,3a,4,5,6,7-hexahydro-1H-2,1-benzoxazole is sourced from PubChem (CID 67477921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).