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

C31H33N3O — CID 157053822

IUPAC(5aR,6R,10aR)-3-(cyclobutylmethyl)-6,10a-dimethyl-2-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3nn(-c4ccc(-c5ccccc5)cc4)c(CC4CCC4)c3CC[C@H]12
InChIInChI=1S/C31H33N3O/c1-20-27-16-15-26-28(17-21-7-6-8-21)34(25-13-11-23(12-14-25)22-9-4-3-5-10-22)33-30(26)31(27,2)18-24-19-32-35-29(20)24/h3-5,9-14,19-21,27H,6-8,15-18H2,1-2H3/t20-,27-,31-/m1/s1
InChIKeyAANALPQWCOBCQU-QDSGMSMLSA-N
MW463.63 g/mol
LogP7.05
Rot. Bonds4

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

(5aR,6R,10aR)-3-(cyclobutylmethyl)-6,10a-dimethyl-2-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole (PubChem CID 157053822) has the molecular formula C31H33N3O and a molecular weight of 463.63 g/mol. Its IUPAC name is (5aR,6R,10aR)-3-(cyclobutylmethyl)-6,10a-dimethyl-2-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole.

Molecular Properties

Compound Name(5aR,6R,10aR)-3-(cyclobutylmethyl)-6,10a-dimethyl-2-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
PubChem CID157053822
Molecular FormulaC31H33N3O
Molecular Weight463.63 g/mol
Exact Mass463.26
IUPAC Name(5aR,6R,10aR)-3-(cyclobutylmethyl)-6,10a-dimethyl-2-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3nn(-c4ccc(-c5ccccc5)cc4)c(CC4CCC4)c3CC[C@H]12
InChIInChI=1S/C31H33N3O/c1-20-27-16-15-26-28(17-21-7-6-8-21)34(25-13-11-23(12-14-25)22-9-4-3-5-10-22)33-30(26)31(27,2)18-24-19-32-35-29(20)24/h3-5,9-14,19-21,27H,6-8,15-18H2,1-2H3/t20-,27-,31-/m1/s1
InChIKeyAANALPQWCOBCQU-QDSGMSMLSA-N
XLogP7.05
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(6aR,7R,11aR)-7,11a-dimethyl-4-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine
CID 135132151
(5aR,6R,10aR)-1-(4-bromophenyl)-6,10a-dimethyl-3-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
CID 159239651
4-[(5aR,6R,10aR)-3-(2-fluorophenyl)-6,10a-dimethyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazol-1-yl]benzoic acid
CID 158043327
(5aR,6R,10aR)-6,10a-dimethyl-1-(6-methyl-3-pyridinyl)-3-pyrimidin-4-yl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
CID 159323164
(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291131
(6aS,7S,11aS)-2,7-dimethyl-4-[4-(3-methylimidazol-4-yl)phenyl]-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291745
(6aS,7S,11aS)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291192
(6aS,7S,11aS)-2,7-dimethyl-4-(3-methylimidazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118290975
3-[(5aS,6S,10aS)-6-methyl-10a-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]phenol
CID 118291906
(6aR,7R,11aR)-2-[2-(ethylsulfonylmethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 153485451
(6aS,7S,11aS)-7,11a-dimethyl-2-phenyl-6,6a,7,11-tetrahydro-5H-[1]benzofuro[6,5-h]quinazoline
CID 140911448
(5aS,6S,10aS)-6-methyl-3,10a-diphenyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole
CID 134486113

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,10aR)-3-(cyclobutylmethyl)-6,10a-dimethyl-2-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The IUPAC name of (5aR,6R,10aR)-3-(cyclobutylmethyl)-6,10a-dimethyl-2-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole (CID 157053822) is (5aR,6R,10aR)-3-(cyclobutylmethyl)-6,10a-dimethyl-2-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole.
What is the SMILES notation for (5aR,6R,10aR)-3-(cyclobutylmethyl)-6,10a-dimethyl-2-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The canonical SMILES for (5aR,6R,10aR)-3-(cyclobutylmethyl)-6,10a-dimethyl-2-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole is C[C@H]1c2oncc2C[C@@]2(C)c3nn(-c4ccc(-c5ccccc5)cc4)c(CC4CCC4)c3CC[C@H]12.
What is the InChIKey of (5aR,6R,10aR)-3-(cyclobutylmethyl)-6,10a-dimethyl-2-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
The InChIKey is AANALPQWCOBCQU-QDSGMSMLSA-N. The full InChI is InChI=1S/C31H33N3O/c1-20-27-16-15-26-28(17-21-7-6-8-21)34(25-13-11-23(12-14-25)22-9-4-3-5-10-22)33-30(26)31(27,2)18-24-19-32-35-29(20)24/h3-5,9-14,19-21,27H,6-8,15-18H2,1-2H3/t20-,27-,31-/m1/s1.
What are the key properties of (5aR,6R,10aR)-3-(cyclobutylmethyl)-6,10a-dimethyl-2-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole?
(5aR,6R,10aR)-3-(cyclobutylmethyl)-6,10a-dimethyl-2-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole has a molecular weight of 463.63 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,10aR)-3-(cyclobutylmethyl)-6,10a-dimethyl-2-(4-phenylphenyl)-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole is sourced from PubChem (CID 157053822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).