3-[(5aS,6S,10aS)-6-methyl-10a-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]phenol

C25H23N3O2 — CID 118291906

IUPAC3-[(5aS,6S,10aS)-6-methyl-10a-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]phenol
SMILESC[C@@H]1c2oncc2C[C@]2(c3ccccc3)c3[nH]nc(-c4cccc(O)c4)c3CC[C@@H]12
InChIInChI=1S/C25H23N3O2/c1-15-21-11-10-20-22(16-6-5-9-19(29)12-16)27-28-24(20)25(21,18-7-3-2-4-8-18)13-17-14-26-30-23(15)17/h2-9,12,14-15,21,29H,10-11,13H2,1H3,(H,27,28)/t15-,21-,25+/m0/s1
InChIKeyLDAXQZCDYJZRGW-HHCYOLOASA-N
MW397.48 g/mol
LogP4.98
Rot. Bonds2

About 3-[(5aS,6S,10aS)-6-methyl-10a-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]phenol

3-[(5aS,6S,10aS)-6-methyl-10a-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]phenol (PubChem CID 118291906) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[(5aS,6S,10aS)-6-methyl-10a-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]phenol.

Molecular Properties

Compound Name3-[(5aS,6S,10aS)-6-methyl-10a-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]phenol
PubChem CID118291906
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name3-[(5aS,6S,10aS)-6-methyl-10a-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]phenol
SMILESC[C@@H]1c2oncc2C[C@]2(c3ccccc3)c3[nH]nc(-c4cccc(O)c4)c3CC[C@@H]12
InChIInChI=1S/C25H23N3O2/c1-15-21-11-10-20-22(16-6-5-9-19(29)12-16)27-28-24(20)25(21,18-7-3-2-4-8-18)13-17-14-26-30-23(15)17/h2-9,12,14-15,21,29H,10-11,13H2,1H3,(H,27,28)/t15-,21-,25+/m0/s1
InChIKeyLDAXQZCDYJZRGW-HHCYOLOASA-N
XLogP4.98
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5aS,6S,10aS)-6-methyl-10a-phenyl-3-pyridazin-4-yl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole
CID 118291553
(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
(4aS,8aS,9S)-9-methyl-4a-phenyl-4,6,7,8,8a,9-hexahydro-[1,2]oxazolo[5,4-g]isoquinolin-5-one
CID 146248597
(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
(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
(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one
CID 118291355
(6aS,7S,11aS)-7-methyl-11a-phenyl-2-pyridin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118290956
6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]
CID 118291249
(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
(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
(9aS)-6-methyl-7-oxo-9a-phenyl-3-pyrimidin-5-yl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole-8-carbonitrile
CID 118257576
(5aS,6S,9aS)-3-bromo-6-methyl-9a-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one
CID 118291116

Frequently Asked Questions

What is the IUPAC name of 3-[(5aS,6S,10aS)-6-methyl-10a-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]phenol?
The IUPAC name of 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) is 3-[(5aS,6S,10aS)-6-methyl-10a-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]phenol.
What is the SMILES notation for 3-[(5aS,6S,10aS)-6-methyl-10a-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]phenol?
The canonical SMILES for 3-[(5aS,6S,10aS)-6-methyl-10a-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]phenol is C[C@@H]1c2oncc2C[C@]2(c3ccccc3)c3[nH]nc(-c4cccc(O)c4)c3CC[C@@H]12.
What is the InChIKey of 3-[(5aS,6S,10aS)-6-methyl-10a-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]phenol?
The InChIKey is LDAXQZCDYJZRGW-HHCYOLOASA-N. The full InChI is InChI=1S/C25H23N3O2/c1-15-21-11-10-20-22(16-6-5-9-19(29)12-16)27-28-24(20)25(21,18-7-3-2-4-8-18)13-17-14-26-30-23(15)17/h2-9,12,14-15,21,29H,10-11,13H2,1H3,(H,27,28)/t15-,21-,25+/m0/s1.
What are the key properties of 3-[(5aS,6S,10aS)-6-methyl-10a-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]phenol?
3-[(5aS,6S,10aS)-6-methyl-10a-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]phenol has a molecular weight of 397.48 g/mol, XLogP of 4.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5aS,6S,10aS)-6-methyl-10a-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]phenol is sourced from PubChem (CID 118291906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).