4-[[2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3-oxazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C27H27N5O2 — CID 163507253

IUPAC4-[[2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3-oxazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESc1cc(-c2cc(-c3ncc(CN4CCOC5CCCCC54)o3)c3cn[nH]c3c2)c2cc[nH]c2c1
InChIInChI=1S/C27H27N5O2/c1-2-7-26-25(6-1)32(10-11-33-26)16-18-14-29-27(34-18)21-12-17(13-24-22(21)15-30-31-24)19-4-3-5-23-20(19)8-9-28-23/h3-5,8-9,12-15,25-26,28H,1-2,6-7,10-11,16H2,(H,30,31)
InChIKeyCZOQGEXRFZTKRY-UHFFFAOYSA-N
MW453.55 g/mol
LogP5.51
Rot. Bonds4

About 4-[[2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3-oxazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

4-[[2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3-oxazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 163507253) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 4-[[2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3-oxazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name4-[[2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3-oxazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID163507253
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name4-[[2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3-oxazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESc1cc(-c2cc(-c3ncc(CN4CCOC5CCCCC54)o3)c3cn[nH]c3c2)c2cc[nH]c2c1
InChIInChI=1S/C27H27N5O2/c1-2-7-26-25(6-1)32(10-11-33-26)16-18-14-29-27(34-18)21-12-17(13-24-22(21)15-30-31-24)19-4-3-5-23-20(19)8-9-28-23/h3-5,8-9,12-15,25-26,28H,1-2,6-7,10-11,16H2,(H,30,31)
InChIKeyCZOQGEXRFZTKRY-UHFFFAOYSA-N
XLogP5.51
TPSA82.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3-oxazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine with MolForge

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Related Compounds

Nemiralisib
CID 49784002
Gsk-2292767
CID 49783923
2-(6-(1H-Indol-4-yl)-1H-indazol-4-yl)-5-((4-isopropylpiperazin-1-yl)methyl)oxazole hydrochloride
CID 49784084
N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxyphenyl]methanesulfonamide
CID 71461549
2-(aminomethyl)-5-cyclopropyl-7-(1H-indazol-5-yl)-6-methyl-[1,3]oxazolo[4,5-c]quinolin-4-one
CID 162647347
US10722495, Example 40
CID 137545025
4-(5-{[(2R,6S)-2,6-Dimethyl-4-morpholinyl]methyl}-1,3,4-oxadiazol-2-yl)-6-(1H-indol-4-yl)-1H-indazole
CID 66776828
(5S)-5-[[3-(1,3-oxazol-5-yl)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 166727950
US10696655, Example 121
CID 132181480
Nemiralisib Succinate
CID 124220583
[2-[6-(1H-indol-4-yl)-1-(oxan-2-yl)indazol-4-yl]-1,3-oxazol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 124107662
1-butyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-5-(1H-pyrazol-5-yl)pentan-2-yl]-5-(1,3-oxazol-2-yl)-3,4-dihydro-2H-quinoline-7-carboxamide
CID 10144404

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3-oxazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of 4-[[2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3-oxazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 163507253) is 4-[[2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3-oxazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for 4-[[2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3-oxazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for 4-[[2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3-oxazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is c1cc(-c2cc(-c3ncc(CN4CCOC5CCCCC54)o3)c3cn[nH]c3c2)c2cc[nH]c2c1.
What is the InChIKey of 4-[[2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3-oxazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is CZOQGEXRFZTKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-2-7-26-25(6-1)32(10-11-33-26)16-18-14-29-27(34-18)21-12-17(13-24-22(21)15-30-31-24)19-4-3-5-23-20(19)8-9-28-23/h3-5,8-9,12-15,25-26,28H,1-2,6-7,10-11,16H2,(H,30,31).
What are the key properties of 4-[[2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3-oxazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
4-[[2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3-oxazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 453.55 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-1,3-oxazol-5-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 163507253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).