1-[(5S)-9-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one

C33H33ClF3N7O3S — CID 171828665

About 1-[(5S)-9-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one

1-[(5S)-9-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one (PubChem CID 171828665) has the molecular formula C33H33ClF3N7O3S and a molecular weight of 700.19 g/mol. Its IUPAC name is 1-[(5S)-9-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(5S)-9-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one
• PubChem CID: 171828665
• Molecular Formula: C33H33ClF3N7O3S
• Molecular Weight: 700.19 g/mol
• Exact Mass: 699.20
• IUPAC Name: 1-[(5S)-9-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)C[C@]12CCOC2
• InChI: InChI=1S/C33H33ClF3N7O3S/c1-2-23(45)44-10-9-42(15-33(44)7-11-46-16-33)29-20-12-21(34)24(19-4-5-22(36)28-27(19)39-30(38)48-28)25(37)26(20)40-31(41-29)47-17-32-6-3-8-43(32)14-18(35)13-32/h2,4-5,12,18H,1,3,6-11,13-17H2,(H2,38,39)/t18-,32+,33+/m1/s1
• InChIKey: LWLKDQZINQEGLR-GUHAONQGSA-N
• XLogP: 5.37
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.19
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-9-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one?

The IUPAC name of 1-[(5S)-9-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one (CID 171828665) is 1-[(5S)-9-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(5S)-9-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(5S)-9-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)nc45)c(Cl)cc23)C[C@]12CCOC2.

What is the InChIKey of 1-[(5S)-9-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one?

The InChIKey is LWLKDQZINQEGLR-GUHAONQGSA-N. The full InChI is InChI=1S/C33H33ClF3N7O3S/c1-2-23(45)44-10-9-42(15-33(44)7-11-46-16-33)29-20-12-21(34)24(19-4-5-22(36)28-27(19)39-30(38)48-28)25(37)26(20)40-31(41-29)47-17-32-6-3-8-43(32)14-18(35)13-32/h2,4-5,12,18H,1,3,6-11,13-17H2,(H2,38,39)/t18-,32+,33+/m1/s1.

What are the key properties of 1-[(5S)-9-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one?

1-[(5S)-9-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one has a molecular weight of 700.19 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S)-9-[7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2-oxa-6,9-diazaspiro[4.5]decan-6-yl]prop-2-en-1-one is sourced from PubChem (CID 171828665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).