tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate

C27H34BrClF3N5O3 — CID 168996053

About tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate

tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate (PubChem CID 168996053) has the molecular formula C27H34BrClF3N5O3 and a molecular weight of 648.95 g/mol. Its IUPAC name is tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate
• PubChem CID: 168996053
• Molecular Formula: C27H34BrClF3N5O3
• Molecular Weight: 648.95 g/mol
• Exact Mass: 647.15
• IUPAC Name: tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate
• SMILES: CC1CN2CCC[C@@]2(COc2nc(N3CCN(C(=O)OC(C)(C)C)CC(F)(F)C3)c3cc(Cl)c(Br)c(F)c3n2)C1
• InChI: InChI=1S/C27H34BrClF3N5O3/c1-16-11-26(6-5-7-37(26)12-16)15-39-23-33-21-17(10-18(29)19(28)20(21)30)22(34-23)35-8-9-36(14-27(31,32)13-35)24(38)40-25(2,3)4/h10,16H,5-9,11-15H2,1-4H3/t16?,26-/m0/s1
• InChIKey: YOZQIPUMLLGVNI-TZHIXCAUSA-N
• XLogP: 6.13
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.95
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate (CID 168996053) is tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate is CC1CN2CCC[C@@]2(COc2nc(N3CCN(C(=O)OC(C)(C)C)CC(F)(F)C3)c3cc(Cl)c(Br)c(F)c3n2)C1.

What is the InChIKey of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate?

The InChIKey is YOZQIPUMLLGVNI-TZHIXCAUSA-N. The full InChI is InChI=1S/C27H34BrClF3N5O3/c1-16-11-26(6-5-7-37(26)12-16)15-39-23-33-21-17(10-18(29)19(28)20(21)30)22(34-23)35-8-9-36(14-27(31,32)13-35)24(38)40-25(2,3)4/h10,16H,5-9,11-15H2,1-4H3/t16?,26-/m0/s1.

What are the key properties of tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate?

tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate has a molecular weight of 648.95 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-[[(8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 168996053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).