1-[3-[2-[[1-[[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone

C39H36F5N5O5 — CID 170384383

About 1-[3-[2-[[1-[[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone

1-[3-[2-[[1-[[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone (PubChem CID 170384383) has the molecular formula C39H36F5N5O5 and a molecular weight of 749.74 g/mol. Its IUPAC name is 1-[3-[2-[[1-[[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[3-[2-[[1-[[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
• PubChem CID: 170384383
• Molecular Formula: C39H36F5N5O5
• Molecular Weight: 749.74 g/mol
• Exact Mass: 749.26
• IUPAC Name: 1-[3-[2-[[1-[[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone
• SMILES: C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6C(=O)C(F)(F)F)nc(OCC5(CN6C[C@@H]7OCCO[C@@H]7C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C39H36F5N5O5/c1-2-21-4-3-5-22-12-25(50)13-26(31(21)22)32-28(40)14-27-34(33(32)41)45-37(54-20-38(8-9-38)19-47-17-29-30(18-47)53-11-10-52-29)46-35(27)48-15-23-6-7-24(16-48)49(23)36(51)39(42,43)44/h1,3-5,12-14,23-24,29-30,50H,6-11,15-20H2/t23?,24?,29-,30+
• InChIKey: BZODUSTUTSWXJW-RPIMTWAHSA-N
• XLogP: 5.42
• TPSA: 100.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.74
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[1-[[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[3-[2-[[1-[[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone (CID 170384383) is 1-[3-[2-[[1-[[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[3-[2-[[1-[[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[3-[2-[[1-[[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone is C#Cc1cccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6C(=O)C(F)(F)F)nc(OCC5(CN6C[C@@H]7OCCO[C@@H]7C6)CC5)nc4c3F)c12.

What is the InChIKey of 1-[3-[2-[[1-[[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone?

The InChIKey is BZODUSTUTSWXJW-RPIMTWAHSA-N. The full InChI is InChI=1S/C39H36F5N5O5/c1-2-21-4-3-5-22-12-25(50)13-26(31(21)22)32-28(40)14-27-34(33(32)41)45-37(54-20-38(8-9-38)19-47-17-29-30(18-47)53-11-10-52-29)46-35(27)48-15-23-6-7-24(16-48)49(23)36(51)39(42,43)44/h1,3-5,12-14,23-24,29-30,50H,6-11,15-20H2/t23?,24?,29-,30+.

What are the key properties of 1-[3-[2-[[1-[[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone?

1-[3-[2-[[1-[[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone has a molecular weight of 749.74 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[[1-[[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 170384383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).