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

C29H26FN5O2 — CID 158043329

IUPAC(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
SMILESCc1noc(-c2ccc(-n3nc(-c4ccccc4F)c4c3[C@]3(C)Cc5cnoc5[C@H](C)[C@H]3CC4)cc2)n1
InChIInChI=1S/C29H26FN5O2/c1-16-23-13-12-22-25(21-6-4-5-7-24(21)30)33-35(27(22)29(23,3)14-19-15-31-36-26(16)19)20-10-8-18(9-11-20)28-32-17(2)34-37-28/h4-11,15-16,23H,12-14H2,1-3H3/t16-,23-,29-/m1/s1
InChIKeyMEIZXWDWDMQBTQ-IBQPZGRTSA-N
MW495.56 g/mol
LogP6.20
Rot. Bonds3

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

(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole (PubChem CID 158043329) has the molecular formula C29H26FN5O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is (5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole.

Molecular Properties

Compound Name(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
PubChem CID158043329
Molecular FormulaC29H26FN5O2
Molecular Weight495.56 g/mol
Exact Mass495.21
IUPAC Name(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
SMILESCc1noc(-c2ccc(-n3nc(-c4ccccc4F)c4c3[C@]3(C)Cc5cnoc5[C@H](C)[C@H]3CC4)cc2)n1
InChIInChI=1S/C29H26FN5O2/c1-16-23-13-12-22-25(21-6-4-5-7-24(21)30)33-35(27(22)29(23,3)14-19-15-31-36-26(16)19)20-10-8-18(9-11-20)28-32-17(2)34-37-28/h4-11,15-16,23H,12-14H2,1-3H3/t16-,23-,29-/m1/s1
InChIKeyMEIZXWDWDMQBTQ-IBQPZGRTSA-N
XLogP6.20
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.56
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-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-(2-fluorophenyl)-6,10a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The IUPAC name of (5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole (CID 158043329) is (5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole.
What is the SMILES notation for (5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The canonical SMILES for (5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole is Cc1noc(-c2ccc(-n3nc(-c4ccccc4F)c4c3[C@]3(C)Cc5cnoc5[C@H](C)[C@H]3CC4)cc2)n1.
What is the InChIKey of (5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The InChIKey is MEIZXWDWDMQBTQ-IBQPZGRTSA-N. The full InChI is InChI=1S/C29H26FN5O2/c1-16-23-13-12-22-25(21-6-4-5-7-24(21)30)33-35(27(22)29(23,3)14-19-15-31-36-26(16)19)20-10-8-18(9-11-20)28-32-17(2)34-37-28/h4-11,15-16,23H,12-14H2,1-3H3/t16-,23-,29-/m1/s1.
What are the key properties of (5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole has a molecular weight of 495.56 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole is sourced from PubChem (CID 158043329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).