tert-butyl (1S,6R)-3-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

C27H37BrFN5O3 — CID 165123664

About tert-butyl (1S,6R)-3-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate

tert-butyl (1S,6R)-3-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (PubChem CID 165123664) has the molecular formula C27H37BrFN5O3 and a molecular weight of 578.53 g/mol. Its IUPAC name is tert-butyl (1S,6R)-3-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,6R)-3-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
• PubChem CID: 165123664
• Molecular Formula: C27H37BrFN5O3
• Molecular Weight: 578.53 g/mol
• Exact Mass: 577.21
• IUPAC Name: tert-butyl (1S,6R)-3-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
• SMILES: CN(C)CC1(COc2nc(N3CC[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c3ccc(Br)c(F)c3n2)CC1
• InChI: InChI=1S/C27H37BrFN5O3/c1-26(2,3)37-25(35)34-17-6-7-18(34)14-33(13-10-17)23-19-8-9-20(28)21(29)22(19)30-24(31-23)36-16-27(11-12-27)15-32(4)5/h8-9,17-18H,6-7,10-16H2,1-5H3/t17-,18+/m1/s1
• InChIKey: GHKSGYICNHTRKX-MSOLQXFVSA-N
• XLogP: 5.23
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.53
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-3-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?

The IUPAC name of tert-butyl (1S,6R)-3-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (CID 165123664) is tert-butyl (1S,6R)-3-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.

What is the SMILES notation for tert-butyl (1S,6R)-3-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?

The canonical SMILES for tert-butyl (1S,6R)-3-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is CN(C)CC1(COc2nc(N3CC[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c3ccc(Br)c(F)c3n2)CC1.

What is the InChIKey of tert-butyl (1S,6R)-3-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?

The InChIKey is GHKSGYICNHTRKX-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H37BrFN5O3/c1-26(2,3)37-25(35)34-17-6-7-18(34)14-33(13-10-17)23-19-8-9-20(28)21(29)22(19)30-24(31-23)36-16-27(11-12-27)15-32(4)5/h8-9,17-18H,6-7,10-16H2,1-5H3/t17-,18+/m1/s1.

What are the key properties of tert-butyl (1S,6R)-3-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?

tert-butyl (1S,6R)-3-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate has a molecular weight of 578.53 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,6R)-3-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is sourced from PubChem (CID 165123664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).