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

C31H35FN6O — CID 162766443

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(2-methyl-1H-indol-3-yl)quinazoline
SMILESCc1[nH]c2ccccc2c1-c1ccc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)nc2c1F
InChIInChI=1S/C31H35FN6O/c1-19-26(22-6-2-3-7-25(22)33-19)23-10-11-24-28(27(23)32)35-30(39-18-31-12-4-14-38(31)15-5-13-31)36-29(24)37-16-20-8-9-21(17-37)34-20/h2-3,6-7,10-11,20-21,33-34H,4-5,8-9,12-18H2,1H3
InChIKeyCCUWHZRJIAVCOO-UHFFFAOYSA-N
MW526.66 g/mol
LogP5.17
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-(2-methyl-1H-indol-3-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-(2-methyl-1H-indol-3-yl)quinazoline (PubChem CID 162766443) has the molecular formula C31H35FN6O and a molecular weight of 526.66 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-(2-methyl-1H-indol-3-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-(2-methyl-1H-indol-3-yl)quinazoline
PubChem CID162766443
Molecular FormulaC31H35FN6O
Molecular Weight526.66 g/mol
Exact Mass526.29
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(2-methyl-1H-indol-3-yl)quinazoline
SMILESCc1[nH]c2ccccc2c1-c1ccc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)nc2c1F
InChIInChI=1S/C31H35FN6O/c1-19-26(22-6-2-3-7-25(22)33-19)23-10-11-24-28(27(23)32)35-30(39-18-31-12-4-14-38(31)15-5-13-31)36-29(24)37-16-20-8-9-21(17-37)34-20/h2-3,6-7,10-11,20-21,33-34H,4-5,8-9,12-18H2,1H3
InChIKeyCCUWHZRJIAVCOO-UHFFFAOYSA-N
XLogP5.17
TPSA69.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US20230339981, Example 193
CID 169315232
US20230339981, Example 192
CID 169315368
US20230339981, Example 188
CID 169315607
US11453683, Example 309
CID 156124733
US11453683, Example 427
CID 156124758
US11453683, Example 407
CID 156124759
US11453683, Example 306
CID 156124852
US11453683, Example 250
CID 156124856
US11453683, Example 257
CID 156124865
US11453683, Example 300
CID 156124866
US11453683, Example 249
CID 156124900
US11453683, Example 391
CID 156124919

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-(2-methyl-1H-indol-3-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-(2-methyl-1H-indol-3-yl)quinazoline (CID 162766443) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(2-methyl-1H-indol-3-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-(2-methyl-1H-indol-3-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-(2-methyl-1H-indol-3-yl)quinazoline is Cc1[nH]c2ccccc2c1-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-(2-methyl-1H-indol-3-yl)quinazoline?
The InChIKey is CCUWHZRJIAVCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O/c1-19-26(22-6-2-3-7-25(22)33-19)23-10-11-24-28(27(23)32)35-30(39-18-31-12-4-14-38(31)15-5-13-31)36-29(24)37-16-20-8-9-21(17-37)34-20/h2-3,6-7,10-11,20-21,33-34H,4-5,8-9,12-18H2,1H3.
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-(2-methyl-1H-indol-3-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-(2-methyl-1H-indol-3-yl)quinazoline has a molecular weight of 526.66 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2-methyl-1H-indol-3-yl)quinazoline is sourced from PubChem (CID 162766443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).