4-[2-[[(9bS)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine

C38H31F3N6O — CID 176874444

About 4-[2-[[(9bS)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine

4-[2-[[(9bS)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine (PubChem CID 176874444) has the molecular formula C38H31F3N6O and a molecular weight of 644.70 g/mol. Its IUPAC name is 4-[2-[[(9bS)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine.

Molecular Properties

• Compound Name: 4-[2-[[(9bS)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
• PubChem CID: 176874444
• Molecular Formula: C38H31F3N6O
• Molecular Weight: 644.70 g/mol
• Exact Mass: 644.25
• IUPAC Name: 4-[2-[[(9bS)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
• SMILES: C#Cc1c(F)ccc2cc(N)cc(-c3c(F)cc4c(N5CC6C=CC(C5)N6)nc(OC[C@@]56CCCN5Cc5ccccc56)nc4c3F)c12
• InChI: InChI=1S/C38H31F3N6O/c1-2-26-30(39)11-8-21-14-23(42)15-27(32(21)26)33-31(40)16-28-35(34(33)41)44-37(45-36(28)46-18-24-9-10-25(19-46)43-24)48-20-38-12-5-13-47(38)17-22-6-3-4-7-29(22)38/h1,3-4,6-11,14-16,24-25,43H,5,12-13,17-20,42H2/t24?,25?,38-/m1/s1
• InChIKey: DCVNDIBDHLSRBN-YOZOGKLWSA-N
• XLogP: 6.03
• TPSA: 79.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.70
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(9bS)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

The IUPAC name of 4-[2-[[(9bS)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine (CID 176874444) is 4-[2-[[(9bS)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine.

What is the SMILES notation for 4-[2-[[(9bS)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

The canonical SMILES for 4-[2-[[(9bS)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine is C#Cc1c(F)ccc2cc(N)cc(-c3c(F)cc4c(N5CC6C=CC(C5)N6)nc(OC[C@@]56CCCN5Cc5ccccc56)nc4c3F)c12.

What is the InChIKey of 4-[2-[[(9bS)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

The InChIKey is DCVNDIBDHLSRBN-YOZOGKLWSA-N. The full InChI is InChI=1S/C38H31F3N6O/c1-2-26-30(39)11-8-21-14-23(42)15-27(32(21)26)33-31(40)16-28-35(34(33)41)44-37(45-36(28)46-18-24-9-10-25(19-46)43-24)48-20-38-12-5-13-47(38)17-22-6-3-4-7-29(22)38/h1,3-4,6-11,14-16,24-25,43H,5,12-13,17-20,42H2/t24?,25?,38-/m1/s1.

What are the key properties of 4-[2-[[(9bS)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

4-[2-[[(9bS)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine has a molecular weight of 644.70 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(9bS)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-6,8-difluoroquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine is sourced from PubChem (CID 176874444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).