2-amino-4-[6-chloro-4-[6-(difluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C31H28ClF5N6O3S — CID 169153597

About 2-amino-4-[6-chloro-4-[6-(difluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-4-[6-(difluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 169153597) has the molecular formula C31H28ClF5N6O3S and a molecular weight of 695.11 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[6-(difluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[6-(difluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 169153597
• Molecular Formula: C31H28ClF5N6O3S
• Molecular Weight: 695.11 g/mol
• Exact Mass: 694.16
• IUPAC Name: 2-amino-4-[6-chloro-4-[6-(difluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCOCC(O)(C(F)F)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C31H28ClF5N6O3S/c32-19-8-17-24(23(35)22(19)16-2-3-20(34)25-21(16)18(10-38)26(39)47-25)40-29(46-13-30-4-1-5-43(30)11-15(33)9-30)41-27(17)42-6-7-45-14-31(44,12-42)28(36)37/h2-3,8,15,28,44H,1,4-7,9,11-14,39H2/t15-,30+,31?/m1/s1
• InChIKey: JGAYIHIFGNIEAN-OKWQUKQASA-N
• XLogP: 5.68
• TPSA: 120.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.11
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[6-(difluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-4-[6-(difluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 169153597) is 2-amino-4-[6-chloro-4-[6-(difluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-4-[6-(difluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-4-[6-(difluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCOCC(O)(C(F)F)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[6-chloro-4-[6-(difluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is JGAYIHIFGNIEAN-OKWQUKQASA-N. The full InChI is InChI=1S/C31H28ClF5N6O3S/c32-19-8-17-24(23(35)22(19)16-2-3-20(34)25-21(16)18(10-38)26(39)47-25)40-29(46-13-30-4-1-5-43(30)11-15(33)9-30)41-27(17)42-6-7-45-14-31(44,12-42)28(36)37/h2-3,8,15,28,44H,1,4-7,9,11-14,39H2/t15-,30+,31?/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[6-(difluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-4-[6-(difluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 695.11 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[6-(difluoromethyl)-6-hydroxy-1,4-oxazepan-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 169153597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).