4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide

C29H26ClF3N4O5 — CID 140534838

IUPAC4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(C(=O)NCc3ccc(C(F)(F)F)cn3)cc2)O1
InChIInChI=1S/C29H26ClF3N4O5/c30-23-8-7-22-21(11-12-34-16-28(22)41-24(38)9-10-25(39)42-28)26(23)36-13-17-1-3-18(4-2-17)27(40)37-15-20-6-5-19(14-35-20)29(31,32)33/h1-8,14,34,36H,9-13,15-16H2,(H,37,40)
InChIKeyXIEPRTDETQMCLH-UHFFFAOYSA-N
MW603.00 g/mol
LogP4.47
Rot. Bonds6

About 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide

4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide (PubChem CID 140534838) has the molecular formula C29H26ClF3N4O5 and a molecular weight of 603.00 g/mol. Its IUPAC name is 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide.

Molecular Properties

Compound Name4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
PubChem CID140534838
Molecular FormulaC29H26ClF3N4O5
Molecular Weight603.00 g/mol
Exact Mass602.15
IUPAC Name4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(C(=O)NCc3ccc(C(F)(F)F)cn3)cc2)O1
InChIInChI=1S/C29H26ClF3N4O5/c30-23-8-7-22-21(11-12-34-16-28(22)41-24(38)9-10-25(39)42-28)26(23)36-13-17-1-3-18(4-2-17)27(40)37-15-20-6-5-19(14-35-20)29(31,32)33/h1-8,14,34,36H,9-13,15-16H2,(H,37,40)
InChIKeyXIEPRTDETQMCLH-UHFFFAOYSA-N
XLogP4.47
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.00
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
The IUPAC name of 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide (CID 140534838) is 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide.
What is the SMILES notation for 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
The canonical SMILES for 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(C(=O)NCc3ccc(C(F)(F)F)cn3)cc2)O1.
What is the InChIKey of 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
The InChIKey is XIEPRTDETQMCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N4O5/c30-23-8-7-22-21(11-12-34-16-28(22)41-24(38)9-10-25(39)42-28)26(23)36-13-17-1-3-18(4-2-17)27(40)37-15-20-6-5-19(14-35-20)29(31,32)33/h1-8,14,34,36H,9-13,15-16H2,(H,37,40).
What are the key properties of 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide?
4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide has a molecular weight of 603.00 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide is sourced from PubChem (CID 140534838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).