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

C23H21N5O — CID 118291553

IUPAC(5aS,6S,10aS)-6-methyl-10a-phenyl-3-pyridazin-4-yl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole
SMILESC[C@@H]1c2oncc2C[C@]2(c3ccccc3)c3[nH]nc(-c4ccnnc4)c3CC[C@@H]12
InChIInChI=1S/C23H21N5O/c1-14-19-8-7-18-20(15-9-10-24-25-12-15)27-28-22(18)23(19,17-5-3-2-4-6-17)11-16-13-26-29-21(14)16/h2-6,9-10,12-14,19H,7-8,11H2,1H3,(H,27,28)/t14-,19-,23+/m0/s1
InChIKeyPNLWXOKYTJJHJI-FKHUDQKESA-N
MW383.45 g/mol
LogP4.06
Rot. Bonds2

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

(5aS,6S,10aS)-6-methyl-10a-phenyl-3-pyridazin-4-yl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole (PubChem CID 118291553) has the molecular formula C23H21N5O and a molecular weight of 383.45 g/mol. Its IUPAC name is (5aS,6S,10aS)-6-methyl-10a-phenyl-3-pyridazin-4-yl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole.

Molecular Properties

Compound Name(5aS,6S,10aS)-6-methyl-10a-phenyl-3-pyridazin-4-yl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole
PubChem CID118291553
Molecular FormulaC23H21N5O
Molecular Weight383.45 g/mol
Exact Mass383.17
IUPAC Name(5aS,6S,10aS)-6-methyl-10a-phenyl-3-pyridazin-4-yl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole
SMILESC[C@@H]1c2oncc2C[C@]2(c3ccccc3)c3[nH]nc(-c4ccnnc4)c3CC[C@@H]12
InChIInChI=1S/C23H21N5O/c1-14-19-8-7-18-20(15-9-10-24-25-12-15)27-28-22(18)23(19,17-5-3-2-4-6-17)11-16-13-26-29-21(14)16/h2-6,9-10,12-14,19H,7-8,11H2,1H3,(H,27,28)/t14-,19-,23+/m0/s1
InChIKeyPNLWXOKYTJJHJI-FKHUDQKESA-N
XLogP4.06
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5aS,6S,10aS)-6-methyl-10a-phenyl-3-pyridazin-4-yl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole with MolForge

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Related Compounds

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
(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
(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
(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
(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
1,6-dimethyl-10a-phenyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
CID 118291418
(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
(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-(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
6'-methyl-3',9'a-diphenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazole]
CID 118291249
(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

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,10aS)-6-methyl-10a-phenyl-3-pyridazin-4-yl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole?
The IUPAC name of (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) is (5aS,6S,10aS)-6-methyl-10a-phenyl-3-pyridazin-4-yl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole.
What is the SMILES notation for (5aS,6S,10aS)-6-methyl-10a-phenyl-3-pyridazin-4-yl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole?
The canonical SMILES for (5aS,6S,10aS)-6-methyl-10a-phenyl-3-pyridazin-4-yl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole is C[C@@H]1c2oncc2C[C@]2(c3ccccc3)c3[nH]nc(-c4ccnnc4)c3CC[C@@H]12.
What is the InChIKey of (5aS,6S,10aS)-6-methyl-10a-phenyl-3-pyridazin-4-yl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole?
The InChIKey is PNLWXOKYTJJHJI-FKHUDQKESA-N. The full InChI is InChI=1S/C23H21N5O/c1-14-19-8-7-18-20(15-9-10-24-25-12-15)27-28-22(18)23(19,17-5-3-2-4-6-17)11-16-13-26-29-21(14)16/h2-6,9-10,12-14,19H,7-8,11H2,1H3,(H,27,28)/t14-,19-,23+/m0/s1.
What are the key properties of (5aS,6S,10aS)-6-methyl-10a-phenyl-3-pyridazin-4-yl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole?
(5aS,6S,10aS)-6-methyl-10a-phenyl-3-pyridazin-4-yl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole has a molecular weight of 383.45 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,10aS)-6-methyl-10a-phenyl-3-pyridazin-4-yl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole is sourced from PubChem (CID 118291553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).