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

C31H36FN7O — CID 162766290

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline
SMILESCc1ccc2n[nH]c(C)c2c1-c1ccc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)nc2c1F
InChIInChI=1S/C31H36FN7O/c1-18-5-10-24-26(19(2)36-37-24)25(18)22-8-9-23-28(27(22)32)34-30(40-17-31-11-3-13-39(31)14-4-12-31)35-29(23)38-15-20-6-7-21(16-38)33-20/h5,8-10,20-21,33H,3-4,6-7,11-17H2,1-2H3,(H,36,37)
InChIKeyWSDNYSXBPVHLKQ-UHFFFAOYSA-N
MW541.68 g/mol
LogP4.88
Rot. Bonds5

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

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline (PubChem CID 162766290) has the molecular formula C31H36FN7O and a molecular weight of 541.68 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline
PubChem CID162766290
Molecular FormulaC31H36FN7O
Molecular Weight541.68 g/mol
Exact Mass541.30
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline
SMILESCc1ccc2n[nH]c(C)c2c1-c1ccc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)nc2c1F
InChIInChI=1S/C31H36FN7O/c1-18-5-10-24-26(19(2)36-37-24)25(18)22-8-9-23-28(27(22)32)34-30(40-17-31-11-3-13-39(31)14-4-12-31)35-29(23)38-15-20-6-7-21(16-38)33-20/h5,8-10,20-21,33H,3-4,6-7,11-17H2,1-2H3,(H,36,37)
InChIKeyWSDNYSXBPVHLKQ-UHFFFAOYSA-N
XLogP4.88
TPSA82.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.68
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

8-[2-(1H-indol-4-yl)-6-(2-methylpyrazol-3-yl)quinazolin-4-yl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 168285673
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
US11453683, Example 391
CID 156124919
US11453683, Example 446
CID 156124932
US11453683, Example 401
CID 156124972
US11453683, Example 344
CID 156125097
US11453683, Example 376
CID 156125117
US11453683, Example 343
CID 156125204

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline (CID 162766290) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline is Cc1ccc2n[nH]c(C)c2c1-c1ccc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)nc2c1F.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline?
The InChIKey is WSDNYSXBPVHLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O/c1-18-5-10-24-26(19(2)36-37-24)25(18)22-8-9-23-28(27(22)32)34-30(40-17-31-11-3-13-39(31)14-4-12-31)35-29(23)38-15-20-6-7-21(16-38)33-20/h5,8-10,20-21,33H,3-4,6-7,11-17H2,1-2H3,(H,36,37).
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline?
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline has a molecular weight of 541.68 g/mol, XLogP of 4.88, 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)-7-(3,5-dimethyl-2H-indazol-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazoline is sourced from PubChem (CID 162766290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).