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

C26H27ClF3N3O5 — CID 140534949

IUPAC4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-(4,4,4-trifluorobutan-2-yl)benzamide
SMILESCC(CC(F)(F)F)NC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1
InChIInChI=1S/C26H27ClF3N3O5/c1-15(12-26(28,29)30)33-24(36)17-4-2-16(3-5-17)13-32-23-18-10-11-31-14-25(19(18)6-7-20(23)27)37-21(34)8-9-22(35)38-25/h2-7,15,31-32H,8-14H2,1H3,(H,33,36)
InChIKeyBBXFRULAIJURPA-UHFFFAOYSA-N
MW553.97 g/mol
LogP4.20
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-(4,4,4-trifluorobutan-2-yl)benzamide

4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-(4,4,4-trifluorobutan-2-yl)benzamide (PubChem CID 140534949) has the molecular formula C26H27ClF3N3O5 and a molecular weight of 553.97 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-(4,4,4-trifluorobutan-2-yl)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-(4,4,4-trifluorobutan-2-yl)benzamide
PubChem CID140534949
Molecular FormulaC26H27ClF3N3O5
Molecular Weight553.97 g/mol
Exact Mass553.16
IUPAC Name4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-(4,4,4-trifluorobutan-2-yl)benzamide
SMILESCC(CC(F)(F)F)NC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1
InChIInChI=1S/C26H27ClF3N3O5/c1-15(12-26(28,29)30)33-24(36)17-4-2-16(3-5-17)13-32-23-18-10-11-31-14-25(19(18)6-7-20(23)27)37-21(34)8-9-22(35)38-25/h2-7,15,31-32H,8-14H2,1H3,(H,33,36)
InChIKeyBBXFRULAIJURPA-UHFFFAOYSA-N
XLogP4.20
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.97
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-(4,4,4-trifluorobutan-2-yl)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-(4,4,4-trifluorobutan-2-yl)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-(4,4,4-trifluorobutan-2-yl)benzamide (CID 140534949) is 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-(4,4,4-trifluorobutan-2-yl)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-(4,4,4-trifluorobutan-2-yl)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-(4,4,4-trifluorobutan-2-yl)benzamide is CC(CC(F)(F)F)NC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1.
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-(4,4,4-trifluorobutan-2-yl)benzamide?
The InChIKey is BBXFRULAIJURPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O5/c1-15(12-26(28,29)30)33-24(36)17-4-2-16(3-5-17)13-32-23-18-10-11-31-14-25(19(18)6-7-20(23)27)37-21(34)8-9-22(35)38-25/h2-7,15,31-32H,8-14H2,1H3,(H,33,36).
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-(4,4,4-trifluorobutan-2-yl)benzamide?
4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-(4,4,4-trifluorobutan-2-yl)benzamide has a molecular weight of 553.97 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-(4,4,4-trifluorobutan-2-yl)benzamide is sourced from PubChem (CID 140534949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).