tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylcyclohexa-1,3-dien-1-yl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C62H61FN6O5 — CID 175991804

About tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylcyclohexa-1,3-dien-1-yl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylcyclohexa-1,3-dien-1-yl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 175991804) has the molecular formula C62H61FN6O5 and a molecular weight of 989.20 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylcyclohexa-1,3-dien-1-yl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylcyclohexa-1,3-dien-1-yl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 175991804
• Molecular Formula: C62H61FN6O5
• Molecular Weight: 989.20 g/mol
• Exact Mass: 988.47
• IUPAC Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylcyclohexa-1,3-dien-1-yl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: C#CC1=CC=C(COc2c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(C3CC3)cc3c(N4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)nc(OC4CCOCC4)nc23)CC1
• InChI: InChI=1S/C62H61FN6O5/c1-6-40-22-24-41(25-23-40)38-72-57-55(54-39(2)52(63)34-53-51(54)37-69(66-53)62(43-16-10-7-11-17-43,44-18-12-8-13-19-44)45-20-14-9-15-21-45)49(42-26-27-42)33-50-56(57)64-59(73-48-28-30-71-31-29-48)65-58(50)67-35-47-32-46(67)36-68(47)60(70)74-61(3,4)5/h1,7-22,24,33-34,37,42,46-48H,23,25-32,35-36,38H2,2-5H3/t46-,47-/m0/s1
• InChIKey: HZNXAIKKDMENCV-MVRBIKRMSA-N
• XLogP: 12.23
• TPSA: 104.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.20
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylcyclohexa-1,3-dien-1-yl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylcyclohexa-1,3-dien-1-yl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 175991804) is tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylcyclohexa-1,3-dien-1-yl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylcyclohexa-1,3-dien-1-yl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylcyclohexa-1,3-dien-1-yl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is C#CC1=CC=C(COc2c(-c3c(C)c(F)cc4nn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cc34)c(C3CC3)cc3c(N4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)nc(OC4CCOCC4)nc23)CC1.

What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylcyclohexa-1,3-dien-1-yl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is HZNXAIKKDMENCV-MVRBIKRMSA-N. The full InChI is InChI=1S/C62H61FN6O5/c1-6-40-22-24-41(25-23-40)38-72-57-55(54-39(2)52(63)34-53-51(54)37-69(66-53)62(43-16-10-7-11-17-43,44-18-12-8-13-19-44)45-20-14-9-15-21-45)49(42-26-27-42)33-50-56(57)64-59(73-48-28-30-71-31-29-48)65-58(50)67-35-47-32-46(67)36-68(47)60(70)74-61(3,4)5/h1,7-22,24,33-34,37,42,46-48H,23,25-32,35-36,38H2,2-5H3/t46-,47-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylcyclohexa-1,3-dien-1-yl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylcyclohexa-1,3-dien-1-yl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 989.20 g/mol, XLogP of 12.23, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-8-[(4-ethynylcyclohexa-1,3-dien-1-yl)methoxy]-7-(6-fluoro-5-methyl-2-tritylindazol-4-yl)-2-(oxan-4-yloxy)quinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 175991804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).