tert-butyl 3-[7-bromo-8-fluoro-2-[[1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropyl]methoxy]-6-propan-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C32H43BrFN5O4 — CID 170676580

About tert-butyl 3-[7-bromo-8-fluoro-2-[[1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropyl]methoxy]-6-propan-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-bromo-8-fluoro-2-[[1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropyl]methoxy]-6-propan-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 170676580) has the molecular formula C32H43BrFN5O4 and a molecular weight of 660.63 g/mol. Its IUPAC name is tert-butyl 3-[7-bromo-8-fluoro-2-[[1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropyl]methoxy]-6-propan-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-bromo-8-fluoro-2-[[1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropyl]methoxy]-6-propan-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 170676580
• Molecular Formula: C32H43BrFN5O4
• Molecular Weight: 660.63 g/mol
• Exact Mass: 659.25
• IUPAC Name: tert-butyl 3-[7-bromo-8-fluoro-2-[[1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropyl]methoxy]-6-propan-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)c1cc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OCC3(CN4C[C@@H]5C[C@H]4CO5)CC3)nc2c(F)c1Br
• InChI: InChI=1S/C32H43BrFN5O4/c1-18(2)23-11-24-27(26(34)25(23)33)35-29(42-17-32(8-9-32)16-38-14-22-10-21(38)15-41-22)36-28(24)37-12-19-6-7-20(13-37)39(19)30(40)43-31(3,4)5/h11,18-22H,6-10,12-17H2,1-5H3/t19?,20?,21-,22-/m0/s1
• InChIKey: YRRDZGIGKKPEMK-UJKMTWAASA-N
• XLogP: 5.88
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.63
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-bromo-8-fluoro-2-[[1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropyl]methoxy]-6-propan-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-bromo-8-fluoro-2-[[1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropyl]methoxy]-6-propan-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 170676580) is tert-butyl 3-[7-bromo-8-fluoro-2-[[1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropyl]methoxy]-6-propan-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-bromo-8-fluoro-2-[[1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropyl]methoxy]-6-propan-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-bromo-8-fluoro-2-[[1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropyl]methoxy]-6-propan-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)c1cc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OCC3(CN4C[C@@H]5C[C@H]4CO5)CC3)nc2c(F)c1Br.

What is the InChIKey of tert-butyl 3-[7-bromo-8-fluoro-2-[[1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropyl]methoxy]-6-propan-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is YRRDZGIGKKPEMK-UJKMTWAASA-N. The full InChI is InChI=1S/C32H43BrFN5O4/c1-18(2)23-11-24-27(26(34)25(23)33)35-29(42-17-32(8-9-32)16-38-14-22-10-21(38)15-41-22)36-28(24)37-12-19-6-7-20(13-37)39(19)30(40)43-31(3,4)5/h11,18-22H,6-10,12-17H2,1-5H3/t19?,20?,21-,22-/m0/s1.

What are the key properties of tert-butyl 3-[7-bromo-8-fluoro-2-[[1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropyl]methoxy]-6-propan-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-bromo-8-fluoro-2-[[1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropyl]methoxy]-6-propan-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 660.63 g/mol, XLogP of 5.88, 7 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-8-fluoro-2-[[1-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]cyclopropyl]methoxy]-6-propan-2-ylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 170676580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).