4-[6-chloro-4-[3-(2,2-difluoroethylamino)azepan-1-yl]-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C37H38ClF4N5O2 — CID 176991847

About 4-[6-chloro-4-[3-(2,2-difluoroethylamino)azepan-1-yl]-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[6-chloro-4-[3-(2,2-difluoroethylamino)azepan-1-yl]-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 176991847) has the molecular formula C37H38ClF4N5O2 and a molecular weight of 696.19 g/mol. Its IUPAC name is 4-[6-chloro-4-[3-(2,2-difluoroethylamino)azepan-1-yl]-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-chloro-4-[3-(2,2-difluoroethylamino)azepan-1-yl]-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 176991847
• Molecular Formula: C37H38ClF4N5O2
• Molecular Weight: 696.19 g/mol
• Exact Mass: 695.27
• IUPAC Name: 4-[6-chloro-4-[3-(2,2-difluoroethylamino)azepan-1-yl]-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(Cl)cc4c(N5CCCCC(NCC(F)F)C5)nc(OCC56CCCN5C[C@H](C)C6)nc4c3F)c12
• InChI: InChI=1S/C37H38ClF4N5O2/c1-3-25-29(39)9-8-22-13-24(48)14-26(31(22)25)32-28(38)15-27-34(33(32)42)44-36(49-20-37-10-6-12-47(37)18-21(2)16-37)45-35(27)46-11-5-4-7-23(19-46)43-17-30(40)41/h1,8-9,13-15,21,23,30,43,48H,4-7,10-12,16-20H2,2H3/t21-,23?,37?/m1/s1
• InChIKey: MLACLLGKXGHOTP-XVUFZVGZSA-N
• XLogP: 7.54
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.19
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-4-[3-(2,2-difluoroethylamino)azepan-1-yl]-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[6-chloro-4-[3-(2,2-difluoroethylamino)azepan-1-yl]-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 176991847) is 4-[6-chloro-4-[3-(2,2-difluoroethylamino)azepan-1-yl]-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[6-chloro-4-[3-(2,2-difluoroethylamino)azepan-1-yl]-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[6-chloro-4-[3-(2,2-difluoroethylamino)azepan-1-yl]-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(Cl)cc4c(N5CCCCC(NCC(F)F)C5)nc(OCC56CCCN5C[C@H](C)C6)nc4c3F)c12.

What is the InChIKey of 4-[6-chloro-4-[3-(2,2-difluoroethylamino)azepan-1-yl]-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is MLACLLGKXGHOTP-XVUFZVGZSA-N. The full InChI is InChI=1S/C37H38ClF4N5O2/c1-3-25-29(39)9-8-22-13-24(48)14-26(31(22)25)32-28(38)15-27-34(33(32)42)44-36(49-20-37-10-6-12-47(37)18-21(2)16-37)45-35(27)46-11-5-4-7-23(19-46)43-17-30(40)41/h1,8-9,13-15,21,23,30,43,48H,4-7,10-12,16-20H2,2H3/t21-,23?,37?/m1/s1.

What are the key properties of 4-[6-chloro-4-[3-(2,2-difluoroethylamino)azepan-1-yl]-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[6-chloro-4-[3-(2,2-difluoroethylamino)azepan-1-yl]-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 696.19 g/mol, XLogP of 7.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-4-[3-(2,2-difluoroethylamino)azepan-1-yl]-8-fluoro-2-[[(2R)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 176991847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).