4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazoline

C30H34FN7O — CID 162766099

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazoline
SMILESCc1ccc2[nH]ncc2c1-c1ccc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)nc2c1F
InChIInChI=1S/C30H34FN7O/c1-18-4-9-24-23(14-32-36-24)25(18)21-7-8-22-27(26(21)31)34-29(39-17-30-10-2-12-38(30)13-3-11-30)35-28(22)37-15-19-5-6-20(16-37)33-19/h4,7-9,14,19-20,33H,2-3,5-6,10-13,15-17H2,1H3,(H,32,36)
InChIKeyXJHQDJYLSWDVDN-UHFFFAOYSA-N
MW527.65 g/mol
LogP4.57
Rot. Bonds5

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazoline

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazoline (PubChem CID 162766099) has the molecular formula C30H34FN7O and a molecular weight of 527.65 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazoline.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazoline
PubChem CID162766099
Molecular FormulaC30H34FN7O
Molecular Weight527.65 g/mol
Exact Mass527.28
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazoline
SMILESCc1ccc2[nH]ncc2c1-c1ccc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)nc2c1F
InChIInChI=1S/C30H34FN7O/c1-18-4-9-24-23(14-32-36-24)25(18)21-7-8-22-27(26(21)31)34-29(39-17-30-10-2-12-38(30)13-3-11-30)35-28(22)37-15-19-5-6-20(16-37)33-19/h4,7-9,14,19-20,33H,2-3,5-6,10-13,15-17H2,1H3,(H,32,36)
InChIKeyXJHQDJYLSWDVDN-UHFFFAOYSA-N
XLogP4.57
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.65
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazoline with MolForge

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Related Compounds

1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134326381
1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388599
6-chloro-4-(3-ethenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazoline
CID 164172951
(3R)-4-[2-(6-fluoro-1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)quinazolin-4-yl]-3-methylmorpholine
CID 168273463
(3R)-4-[2-(1H-indol-4-yl)-6-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]-3-methylmorpholine
CID 168280194
8-[2-(1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)quinazolin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 168285673
3-[2-(1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)quinazolin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 168290085
5-[2-(1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)quinazolin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 168296334
US11453683, Example 427
CID 156124758
US11453683, Example 250
CID 156124856
US11453683, Example 257
CID 156124865
US11453683, Example 249
CID 156124900

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazoline?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazoline (CID 162766099) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazoline.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazoline?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazoline is Cc1ccc2[nH]ncc2c1-c1ccc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)nc2c1F.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazoline?
The InChIKey is XJHQDJYLSWDVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O/c1-18-4-9-24-23(14-32-36-24)25(18)21-7-8-22-27(26(21)31)34-29(39-17-30-10-2-12-38(30)13-3-11-30)35-28(22)37-15-19-5-6-20(16-37)33-19/h4,7-9,14,19-20,33H,2-3,5-6,10-13,15-17H2,1H3,(H,32,36).
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazoline?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazoline has a molecular weight of 527.65 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(5-methyl-1H-indazol-4-yl)quinazoline is sourced from PubChem (CID 162766099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).