8-chloro-9-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

C21H19ClF3N3O4 — CID 140568066

IUPAC8-chloro-9-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCN(c1ccc(C(F)(F)F)nc1)c1c(Cl)ccc2c1CCNCC21OC(=O)CCC(=O)O1
InChIInChI=1S/C21H19ClF3N3O4/c1-28(12-2-5-16(27-10-12)21(23,24)25)19-13-8-9-26-11-20(14(13)3-4-15(19)22)31-17(29)6-7-18(30)32-20/h2-5,10,26H,6-9,11H2,1H3
InChIKeyBTQQEJHYBWEGRC-UHFFFAOYSA-N
MW469.85 g/mol
LogP3.70
Rot. Bonds2

About 8-chloro-9-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

8-chloro-9-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140568066) has the molecular formula C21H19ClF3N3O4 and a molecular weight of 469.85 g/mol. Its IUPAC name is 8-chloro-9-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140568066
Molecular FormulaC21H19ClF3N3O4
Molecular Weight469.85 g/mol
Exact Mass469.10
IUPAC Name8-chloro-9-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCN(c1ccc(C(F)(F)F)nc1)c1c(Cl)ccc2c1CCNCC21OC(=O)CCC(=O)O1
InChIInChI=1S/C21H19ClF3N3O4/c1-28(12-2-5-16(27-10-12)21(23,24)25)19-13-8-9-26-11-20(14(13)3-4-15(19)22)31-17(29)6-7-18(30)32-20/h2-5,10,26H,6-9,11H2,1H3
InChIKeyBTQQEJHYBWEGRC-UHFFFAOYSA-N
XLogP3.70
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.85
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140568066) is 8-chloro-9-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]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-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is CN(c1ccc(C(F)(F)F)nc1)c1c(Cl)ccc2c1CCNCC21OC(=O)CCC(=O)O1.
What is the InChIKey of 8-chloro-9-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is BTQQEJHYBWEGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O4/c1-28(12-2-5-16(27-10-12)21(23,24)25)19-13-8-9-26-11-20(14(13)3-4-15(19)22)31-17(29)6-7-18(30)32-20/h2-5,10,26H,6-9,11H2,1H3.
What are the key properties of 8-chloro-9-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 469.85 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140568066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).