tert-butyl 3-[6,8-difluoro-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C29H39F2N5O5 — CID 170624113

About tert-butyl 3-[6,8-difluoro-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6,8-difluoro-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170624113) has the molecular formula C29H39F2N5O5 and a molecular weight of 575.66 g/mol. Its IUPAC name is tert-butyl 3-[6,8-difluoro-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6,8-difluoro-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 170624113
• Molecular Formula: C29H39F2N5O5
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.29
• IUPAC Name: tert-butyl 3-[6,8-difluoro-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COc1c(F)cc(F)c2nc(OCC3(CN4CCOCC4)CC3)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C29H39F2N5O5/c1-28(2,3)41-27(37)36-18-5-6-19(36)15-35(14-18)25-22-23(20(30)13-21(31)24(22)38-4)32-26(33-25)40-17-29(7-8-29)16-34-9-11-39-12-10-34/h13,18-19H,5-12,14-17H2,1-4H3
• InChIKey: HCILMHACZQPING-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 89.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6,8-difluoro-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[6,8-difluoro-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170624113) is tert-butyl 3-[6,8-difluoro-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[6,8-difluoro-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[6,8-difluoro-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COc1c(F)cc(F)c2nc(OCC3(CN4CCOCC4)CC3)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c12.

What is the InChIKey of tert-butyl 3-[6,8-difluoro-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is HCILMHACZQPING-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2N5O5/c1-28(2,3)41-27(37)36-18-5-6-19(36)15-35(14-18)25-22-23(20(30)13-21(31)24(22)38-4)32-26(33-25)40-17-29(7-8-29)16-34-9-11-39-12-10-34/h13,18-19H,5-12,14-17H2,1-4H3.

What are the key properties of tert-butyl 3-[6,8-difluoro-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[6,8-difluoro-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 575.66 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6,8-difluoro-5-methoxy-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170624113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).