(5aR,6R,10aR)-3-(4-fluorophenyl)-1-(4-isocyanophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole

C27H23FN4O — CID 160998143

IUPAC(5aR,6R,10aR)-3-(4-fluorophenyl)-1-(4-isocyanophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
SMILES[C-]#[N+]c1ccc(-n2nc(-c3ccc(F)cc3)c3c2[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)cc1
InChIInChI=1S/C27H23FN4O/c1-16-23-13-12-22-24(17-4-6-19(28)7-5-17)31-32(21-10-8-20(29-3)9-11-21)26(22)27(23,2)14-18-15-30-33-25(16)18/h4-11,15-16,23H,12-14H2,1-2H3/t16-,23-,27-/m1/s1
InChIKeyHHYYLOJJOZSSLN-ASYIBHEWSA-N
MW438.51 g/mol
LogP6.40
Rot. Bonds2

About (5aR,6R,10aR)-3-(4-fluorophenyl)-1-(4-isocyanophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole

(5aR,6R,10aR)-3-(4-fluorophenyl)-1-(4-isocyanophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole (PubChem CID 160998143) has the molecular formula C27H23FN4O and a molecular weight of 438.51 g/mol. Its IUPAC name is (5aR,6R,10aR)-3-(4-fluorophenyl)-1-(4-isocyanophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole.

Molecular Properties

Compound Name(5aR,6R,10aR)-3-(4-fluorophenyl)-1-(4-isocyanophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
PubChem CID160998143
Molecular FormulaC27H23FN4O
Molecular Weight438.51 g/mol
Exact Mass438.19
IUPAC Name(5aR,6R,10aR)-3-(4-fluorophenyl)-1-(4-isocyanophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
SMILES[C-]#[N+]c1ccc(-n2nc(-c3ccc(F)cc3)c3c2[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)cc1
InChIInChI=1S/C27H23FN4O/c1-16-23-13-12-22-24(17-4-6-19(28)7-5-17)31-32(21-10-8-20(29-3)9-11-21)26(22)27(23,2)14-18-15-30-33-25(16)18/h4-11,15-16,23H,12-14H2,1-2H3/t16-,23-,27-/m1/s1
InChIKeyHHYYLOJJOZSSLN-ASYIBHEWSA-N
XLogP6.40
TPSA48.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.51
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5aR,6R,10aR)-3-(4-fluorophenyl)-1-(4-isocyanophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,10aR)-3-(4-fluorophenyl)-1-(4-isocyanophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The IUPAC name of (5aR,6R,10aR)-3-(4-fluorophenyl)-1-(4-isocyanophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole (CID 160998143) is (5aR,6R,10aR)-3-(4-fluorophenyl)-1-(4-isocyanophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole.
What is the SMILES notation for (5aR,6R,10aR)-3-(4-fluorophenyl)-1-(4-isocyanophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The canonical SMILES for (5aR,6R,10aR)-3-(4-fluorophenyl)-1-(4-isocyanophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole is [C-]#[N+]c1ccc(-n2nc(-c3ccc(F)cc3)c3c2[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)cc1.
What is the InChIKey of (5aR,6R,10aR)-3-(4-fluorophenyl)-1-(4-isocyanophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The InChIKey is HHYYLOJJOZSSLN-ASYIBHEWSA-N. The full InChI is InChI=1S/C27H23FN4O/c1-16-23-13-12-22-24(17-4-6-19(28)7-5-17)31-32(21-10-8-20(29-3)9-11-21)26(22)27(23,2)14-18-15-30-33-25(16)18/h4-11,15-16,23H,12-14H2,1-2H3/t16-,23-,27-/m1/s1.
What are the key properties of (5aR,6R,10aR)-3-(4-fluorophenyl)-1-(4-isocyanophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
(5aR,6R,10aR)-3-(4-fluorophenyl)-1-(4-isocyanophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole has a molecular weight of 438.51 g/mol, XLogP of 6.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,10aR)-3-(4-fluorophenyl)-1-(4-isocyanophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole is sourced from PubChem (CID 160998143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).