2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-8-phenoxyquinazolin-4-amine

C31H28F2N4O — CID 157123751

About 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-8-phenoxyquinazolin-4-amine

2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-8-phenoxyquinazolin-4-amine (PubChem CID 157123751) has the molecular formula C31H28F2N4O and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-8-phenoxyquinazolin-4-amine.

Molecular Properties

• Compound Name: 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-8-phenoxyquinazolin-4-amine
• PubChem CID: 157123751
• Molecular Formula: C31H28F2N4O
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.22
• IUPAC Name: 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-8-phenoxyquinazolin-4-amine
• SMILES: C[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2c(Oc3ccccc3)cccc12
• InChI: InChI=1S/C31H28F2N4O/c1-17-18-10-12-19(13-11-18)27(17)35-30-22-8-5-9-26(38-21-6-3-2-4-7-21)29(22)36-31(37-30)24-16-34-28-23(24)14-20(32)15-25(28)33/h2-9,14-19,27,34H,10-13H2,1H3,(H,35,36,37)/t17-,18?,19?,27+/m1/s1
• InChIKey: MRWXRNSIJVFEHM-BKDUPZRASA-N
• XLogP: 8.09
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-8-phenoxyquinazolin-4-amine?

The IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-8-phenoxyquinazolin-4-amine (CID 157123751) is 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-8-phenoxyquinazolin-4-amine.

What is the SMILES notation for 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-8-phenoxyquinazolin-4-amine?

The canonical SMILES for 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-8-phenoxyquinazolin-4-amine is C[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2c(Oc3ccccc3)cccc12.

What is the InChIKey of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-8-phenoxyquinazolin-4-amine?

The InChIKey is MRWXRNSIJVFEHM-BKDUPZRASA-N. The full InChI is InChI=1S/C31H28F2N4O/c1-17-18-10-12-19(13-11-18)27(17)35-30-22-8-5-9-26(38-21-6-3-2-4-7-21)29(22)36-31(37-30)24-16-34-28-23(24)14-20(32)15-25(28)33/h2-9,14-19,27,34H,10-13H2,1H3,(H,35,36,37)/t17-,18?,19?,27+/m1/s1.

What are the key properties of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-8-phenoxyquinazolin-4-amine?

2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-8-phenoxyquinazolin-4-amine has a molecular weight of 510.59 g/mol, XLogP of 8.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-8-phenoxyquinazolin-4-amine is sourced from PubChem (CID 157123751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).