9-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

C19H14ClF6N3O4 — CID 140565252

IUPAC9-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3-n2nc(C(F)(F)F)cc2C(F)(F)F)O1
InChIInChI=1S/C19H14ClF6N3O4/c20-11-2-1-10-9(5-6-27-8-17(10)32-14(30)3-4-15(31)33-17)16(11)29-13(19(24,25)26)7-12(28-29)18(21,22)23/h1-2,7,27H,3-6,8H2
InChIKeyILAISZDLJUHCNW-UHFFFAOYSA-N
MW497.78 g/mol
LogP3.74
Rot. Bonds1

About 9-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

9-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140565252) has the molecular formula C19H14ClF6N3O4 and a molecular weight of 497.78 g/mol. Its IUPAC name is 9-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name9-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140565252
Molecular FormulaC19H14ClF6N3O4
Molecular Weight497.78 g/mol
Exact Mass497.06
IUPAC Name9-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3-n2nc(C(F)(F)F)cc2C(F)(F)F)O1
InChIInChI=1S/C19H14ClF6N3O4/c20-11-2-1-10-9(5-6-27-8-17(10)32-14(30)3-4-15(31)33-17)16(11)29-13(19(24,25)26)7-12(28-29)18(21,22)23/h1-2,7,27H,3-6,8H2
InChIKeyILAISZDLJUHCNW-UHFFFAOYSA-N
XLogP3.74
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.78
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 9-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140565252) is 9-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.
What is the SMILES notation for 9-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 9-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3-n2nc(C(F)(F)F)cc2C(F)(F)F)O1.
What is the InChIKey of 9-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is ILAISZDLJUHCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF6N3O4/c20-11-2-1-10-9(5-6-27-8-17(10)32-14(30)3-4-15(31)33-17)16(11)29-13(19(24,25)26)7-12(28-29)18(21,22)23/h1-2,7,27H,3-6,8H2.
What are the key properties of 9-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
9-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 497.78 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140565252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).