tert-butyl 3-[7-bromo-6-fluoro-8-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C29H39BrFN5O4 — CID 170926095

About tert-butyl 3-[7-bromo-6-fluoro-8-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-bromo-6-fluoro-8-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170926095) has the molecular formula C29H39BrFN5O4 and a molecular weight of 620.56 g/mol. Its IUPAC name is tert-butyl 3-[7-bromo-6-fluoro-8-methyl-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-[7-bromo-6-fluoro-8-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 170926095
• Molecular Formula: C29H39BrFN5O4
• Molecular Weight: 620.56 g/mol
• Exact Mass: 619.22
• IUPAC Name: tert-butyl 3-[7-bromo-6-fluoro-8-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1c(Br)c(F)cc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OCC3(CN4CCOCC4)CC3)nc12
• InChI: InChI=1S/C29H39BrFN5O4/c1-18-23(30)22(31)13-21-24(18)32-26(39-17-29(7-8-29)16-34-9-11-38-12-10-34)33-25(21)35-14-19-5-6-20(15-35)36(19)27(37)40-28(2,3)4/h13,19-20H,5-12,14-17H2,1-4H3
• InChIKey: YENJLVUXUSAQJY-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.56
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-bromo-6-fluoro-8-methyl-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-[7-bromo-6-fluoro-8-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170926095) is tert-butyl 3-[7-bromo-6-fluoro-8-methyl-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-[7-bromo-6-fluoro-8-methyl-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-[7-bromo-6-fluoro-8-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1c(Br)c(F)cc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OCC3(CN4CCOCC4)CC3)nc12.

What is the InChIKey of tert-butyl 3-[7-bromo-6-fluoro-8-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is YENJLVUXUSAQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BrFN5O4/c1-18-23(30)22(31)13-21-24(18)32-26(39-17-29(7-8-29)16-34-9-11-38-12-10-34)33-25(21)35-14-19-5-6-20(15-35)36(19)27(37)40-28(2,3)4/h13,19-20H,5-12,14-17H2,1-4H3.

What are the key properties of tert-butyl 3-[7-bromo-6-fluoro-8-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-bromo-6-fluoro-8-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 620.56 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-bromo-6-fluoro-8-methyl-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170926095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).