tert-butyl (1S,5R)-3-[6,8-difluoro-2-[[1-(hydroxymethyl)-2-methoxycarbonylcyclopropyl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C27H34F2N4O6 — CID 171769659

About tert-butyl (1S,5R)-3-[6,8-difluoro-2-[[1-(hydroxymethyl)-2-methoxycarbonylcyclopropyl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[6,8-difluoro-2-[[1-(hydroxymethyl)-2-methoxycarbonylcyclopropyl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171769659) has the molecular formula C27H34F2N4O6 and a molecular weight of 548.59 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[6,8-difluoro-2-[[1-(hydroxymethyl)-2-methoxycarbonylcyclopropyl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R)-3-[6,8-difluoro-2-[[1-(hydroxymethyl)-2-methoxycarbonylcyclopropyl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171769659
• Molecular Formula: C27H34F2N4O6
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.24
• IUPAC Name: tert-butyl (1S,5R)-3-[6,8-difluoro-2-[[1-(hydroxymethyl)-2-methoxycarbonylcyclopropyl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COC(=O)C1CC1(CO)COc1nc(N2C[C@H]3CC[C@@](C)(C2)N3C(=O)OC(C)(C)C)c2cc(F)cc(F)c2n1
• InChI: InChI=1S/C27H34F2N4O6/c1-25(2,3)39-24(36)33-16-6-7-26(33,4)12-32(11-16)21-17-8-15(28)9-19(29)20(17)30-23(31-21)38-14-27(13-34)10-18(27)22(35)37-5/h8-9,16,18,34H,6-7,10-14H2,1-5H3/t16-,18?,26+,27?/m1/s1
• InChIKey: XFESJDMVZZDRPM-OIYYSFMHSA-N
• XLogP: 3.44
• TPSA: 114.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[6,8-difluoro-2-[[1-(hydroxymethyl)-2-methoxycarbonylcyclopropyl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,5R)-3-[6,8-difluoro-2-[[1-(hydroxymethyl)-2-methoxycarbonylcyclopropyl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171769659) is tert-butyl (1S,5R)-3-[6,8-difluoro-2-[[1-(hydroxymethyl)-2-methoxycarbonylcyclopropyl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,5R)-3-[6,8-difluoro-2-[[1-(hydroxymethyl)-2-methoxycarbonylcyclopropyl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,5R)-3-[6,8-difluoro-2-[[1-(hydroxymethyl)-2-methoxycarbonylcyclopropyl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COC(=O)C1CC1(CO)COc1nc(N2C[C@H]3CC[C@@](C)(C2)N3C(=O)OC(C)(C)C)c2cc(F)cc(F)c2n1.

What is the InChIKey of tert-butyl (1S,5R)-3-[6,8-difluoro-2-[[1-(hydroxymethyl)-2-methoxycarbonylcyclopropyl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is XFESJDMVZZDRPM-OIYYSFMHSA-N. The full InChI is InChI=1S/C27H34F2N4O6/c1-25(2,3)39-24(36)33-16-6-7-26(33,4)12-32(11-16)21-17-8-15(28)9-19(29)20(17)30-23(31-21)38-14-27(13-34)10-18(27)22(35)37-5/h8-9,16,18,34H,6-7,10-14H2,1-5H3/t16-,18?,26+,27?/m1/s1.

What are the key properties of tert-butyl (1S,5R)-3-[6,8-difluoro-2-[[1-(hydroxymethyl)-2-methoxycarbonylcyclopropyl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,5R)-3-[6,8-difluoro-2-[[1-(hydroxymethyl)-2-methoxycarbonylcyclopropyl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 548.59 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-3-[6,8-difluoro-2-[[1-(hydroxymethyl)-2-methoxycarbonylcyclopropyl]methoxy]quinazolin-4-yl]-1-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171769659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).