2-[(11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole

C31H28FN3O — CID 10344971

IUPAC2-[(11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2=CCCC1c1ncc(-c2ccccc2)o1
InChIInChI=1S/C31H28FN3O/c1-31-17-21-18-34-35(24-13-11-23(32)12-14-24)28(21)16-22(31)10-15-25-26(8-5-9-27(25)31)30-33-19-29(36-30)20-6-3-2-4-7-20/h2-4,6-7,9,11-14,16,18-19,25-26H,5,8,10,15,17H2,1H3/t25?,26?,31-/m0/s1
InChIKeyIRLRHTIGGGTJQN-TVTFQUIASA-N
MW477.58 g/mol
LogP7.53
Rot. Bonds3

About 2-[(11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole

2-[(11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole (PubChem CID 10344971) has the molecular formula C31H28FN3O and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-[(11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole
PubChem CID10344971
Molecular FormulaC31H28FN3O
Molecular Weight477.58 g/mol
Exact Mass477.22
IUPAC Name2-[(11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2=CCCC1c1ncc(-c2ccccc2)o1
InChIInChI=1S/C31H28FN3O/c1-31-17-21-18-34-35(24-13-11-23(32)12-14-24)28(21)16-22(31)10-15-25-26(8-5-9-27(25)31)30-33-19-29(36-30)20-6-3-2-4-7-20/h2-4,6-7,9,11-14,16,18-19,25-26H,5,8,10,15,17H2,1H3/t25?,26?,31-/m0/s1
InChIKeyIRLRHTIGGGTJQN-TVTFQUIASA-N
XLogP7.53
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole?
The IUPAC name of 2-[(11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole (CID 10344971) is 2-[(11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole.
What is the SMILES notation for 2-[(11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole?
The canonical SMILES for 2-[(11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC1C2=CCCC1c1ncc(-c2ccccc2)o1.
What is the InChIKey of 2-[(11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole?
The InChIKey is IRLRHTIGGGTJQN-TVTFQUIASA-N. The full InChI is InChI=1S/C31H28FN3O/c1-31-17-21-18-34-35(24-13-11-23(32)12-14-24)28(21)16-22(31)10-15-25-26(8-5-9-27(25)31)30-33-19-29(36-30)20-6-3-2-4-7-20/h2-4,6-7,9,11-14,16,18-19,25-26H,5,8,10,15,17H2,1H3/t25?,26?,31-/m0/s1.
What are the key properties of 2-[(11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole?
2-[(11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole has a molecular weight of 477.58 g/mol, XLogP of 7.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11aS)-8-(4-fluorophenyl)-11a-methyl-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-4-yl]-5-phenyl-1,3-oxazole is sourced from PubChem (CID 10344971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).