8-chloro-9-[[4-[2-(3,3,3-trifluoropropylamino)-1,3-thiazol-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

C27H26ClF3N4O4S — CID 140531074

About 8-chloro-9-[[4-[2-(3,3,3-trifluoropropylamino)-1,3-thiazol-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

8-chloro-9-[[4-[2-(3,3,3-trifluoropropylamino)-1,3-thiazol-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140531074) has the molecular formula C27H26ClF3N4O4S and a molecular weight of 595.04 g/mol. Its IUPAC name is 8-chloro-9-[[4-[2-(3,3,3-trifluoropropylamino)-1,3-thiazol-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

• Compound Name: 8-chloro-9-[[4-[2-(3,3,3-trifluoropropylamino)-1,3-thiazol-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
• PubChem CID: 140531074
• Molecular Formula: C27H26ClF3N4O4S
• Molecular Weight: 595.04 g/mol
• Exact Mass: 594.13
• IUPAC Name: 8-chloro-9-[[4-[2-(3,3,3-trifluoropropylamino)-1,3-thiazol-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
• SMILES: O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(-c3csc(NCCC(F)(F)F)n3)cc2)O1
• InChI: InChI=1S/C27H26ClF3N4O4S/c28-20-6-5-19-18(9-11-32-15-26(19)38-22(36)7-8-23(37)39-26)24(20)34-13-16-1-3-17(4-2-16)21-14-40-25(35-21)33-12-10-27(29,30)31/h1-6,14,32,34H,7-13,15H2,(H,33,35)
• InChIKey: XLZFWERPELTGAP-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 101.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.04
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[[4-[2-(3,3,3-trifluoropropylamino)-1,3-thiazol-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?

The IUPAC name of 8-chloro-9-[[4-[2-(3,3,3-trifluoropropylamino)-1,3-thiazol-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140531074) is 8-chloro-9-[[4-[2-(3,3,3-trifluoropropylamino)-1,3-thiazol-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

What is the SMILES notation for 8-chloro-9-[[4-[2-(3,3,3-trifluoropropylamino)-1,3-thiazol-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?

The canonical SMILES for 8-chloro-9-[[4-[2-(3,3,3-trifluoropropylamino)-1,3-thiazol-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(-c3csc(NCCC(F)(F)F)n3)cc2)O1.

What is the InChIKey of 8-chloro-9-[[4-[2-(3,3,3-trifluoropropylamino)-1,3-thiazol-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?

The InChIKey is XLZFWERPELTGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O4S/c28-20-6-5-19-18(9-11-32-15-26(19)38-22(36)7-8-23(37)39-26)24(20)34-13-16-1-3-17(4-2-16)21-14-40-25(35-21)33-12-10-27(29,30)31/h1-6,14,32,34H,7-13,15H2,(H,33,35).

What are the key properties of 8-chloro-9-[[4-[2-(3,3,3-trifluoropropylamino)-1,3-thiazol-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?

8-chloro-9-[[4-[2-(3,3,3-trifluoropropylamino)-1,3-thiazol-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 595.04 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-9-[[4-[2-(3,3,3-trifluoropropylamino)-1,3-thiazol-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140531074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).