7-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one

C52H57F4N5O4Si — CID 171062961

About 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one

7-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one (PubChem CID 171062961) has the molecular formula C52H57F4N5O4Si and a molecular weight of 920.14 g/mol. Its IUPAC name is 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one
• PubChem CID: 171062961
• Molecular Formula: C52H57F4N5O4Si
• Molecular Weight: 920.14 g/mol
• Exact Mass: 919.41
• IUPAC Name: 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc3ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3c(-c3c(F)cc4c(=O)[nH]c(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)n2)cc1
• InChI: InChI=1S/C52H57F4N5O4Si/c1-31(2)66(32(3)4,33(5)6)23-20-40-42(54)19-14-36-24-44(60(27-34-10-15-38(63-7)16-11-34)28-35-12-17-39(64-8)18-13-35)57-49(45(36)40)46-43(55)25-41-48(47(46)56)58-51(59-50(41)62)65-30-52-21-9-22-61(52)29-37(53)26-52/h10-19,24-25,31-33,37H,9,21-22,26-30H2,1-8H3,(H,58,59,62)/t37-,52+/m1/s1
• InChIKey: IZLAIVJFXXRUEL-HVFHAACISA-N
• XLogP: 11.30
• TPSA: 92.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.14
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one?

The IUPAC name of 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one (CID 171062961) is 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one.

What is the SMILES notation for 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one?

The canonical SMILES for 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc3ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c3c(-c3c(F)cc4c(=O)[nH]c(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)n2)cc1.

What is the InChIKey of 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one?

The InChIKey is IZLAIVJFXXRUEL-HVFHAACISA-N. The full InChI is InChI=1S/C52H57F4N5O4Si/c1-31(2)66(32(3)4,33(5)6)23-20-40-42(54)19-14-36-24-44(60(27-34-10-15-38(63-7)16-11-34)28-35-12-17-39(64-8)18-13-35)57-49(45(36)40)46-43(55)25-41-48(47(46)56)58-51(59-50(41)62)65-30-52-21-9-22-61(52)29-37(53)26-52/h10-19,24-25,31-33,37H,9,21-22,26-30H2,1-8H3,(H,58,59,62)/t37-,52+/m1/s1.

What are the key properties of 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one?

7-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one has a molecular weight of 920.14 g/mol, XLogP of 11.30, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one is sourced from PubChem (CID 171062961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).