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

C137H125F10N23O8 — CID 157344781

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

2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-phenoxyquinazolin-4-amine (PubChem CID 157344781) has the molecular formula C137H125F10N23O8 and a molecular weight of 2411.64 g/mol. Its IUPAC name is 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(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-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-phenoxyquinazolin-4-amine
• PubChem CID: 157344781
• Molecular Formula: C137H125F10N23O8
• Molecular Weight: 2411.64 g/mol
• Exact Mass: 2409.99
• IUPAC Name: 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-phenoxyquinazolin-4-amine
• SMILES: CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2c(Oc3ccccc3)cccc12.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2cc([N+](=O)[O-])ccc12.C[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2c(Oc3ccccc3)cccc12.C[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2cc([N+](=O)[O-])ccc12.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2cc([N+](=O)[O-])ccc12
• InChI: InChI=1S/2C31H28F2N4O.3C25H23F2N5O2/c2*1-17-18-10-12-19(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;3*1-12-13-2-4-14(5-3-13)22(12)30-24-17-7-6-16(32(33)34)10-21(17)29-25(31-24)19-11-28-23-18(19)8-15(26)9-20(23)27/h2*2-9,14-19,27,34H,10-13H2,1H3,(H,35,36,37);3*6-14,22,28H,2-5H2,1H3,(H,29,30,31)/t17-,18?,19?,27+;;2*12-,13?,14?,22+;/m1.10./s1
• InChIKey: BGVBCQAFAKHGKP-PSLYWLFJSA-N
• XLogP: 34.77
• TPSA: 415.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2411.64
LogP ≤ 5	34.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(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-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-phenoxyquinazolin-4-amine (CID 157344781) is 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(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-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(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-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-phenoxyquinazolin-4-amine is CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2c(Oc3ccccc3)cccc12.CC1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2cc([N+](=O)[O-])ccc12.C[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2c(Oc3ccccc3)cccc12.C[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2cc([N+](=O)[O-])ccc12.C[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc2cc([N+](=O)[O-])ccc12.

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

The InChIKey is BGVBCQAFAKHGKP-PSLYWLFJSA-N. The full InChI is InChI=1S/2C31H28F2N4O.3C25H23F2N5O2/c2*1-17-18-10-12-19(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;3*1-12-13-2-4-14(5-3-13)22(12)30-24-17-7-6-16(32(33)34)10-21(17)29-25(31-24)19-11-28-23-18(19)8-15(26)9-20(23)27/h2*2-9,14-19,27,34H,10-13H2,1H3,(H,35,36,37);3*6-14,22,28H,2-5H2,1H3,(H,29,30,31)/t17-,18?,19?,27+;;2*12-,13?,14?,22+;/m1.10./s1.

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

2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-phenoxyquinazolin-4-amine has a molecular weight of 2411.64 g/mol, XLogP of 34.77, 22 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-7-nitroquinazolin-4-amine;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-7-nitroquinazolin-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;2-(5,7-difluoro-1H-indol-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)-8-phenoxyquinazolin-4-amine is sourced from PubChem (CID 157344781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).