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

C28H34ClN3O5 — CID 140534825

IUPAC4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-hexan-2-ylbenzamide
SMILESCCCCC(C)NC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1
InChIInChI=1S/C28H34ClN3O5/c1-3-4-5-18(2)32-27(35)20-8-6-19(7-9-20)16-31-26-21-14-15-30-17-28(22(21)10-11-23(26)29)36-24(33)12-13-25(34)37-28/h6-11,18,30-31H,3-5,12-17H2,1-2H3,(H,32,35)
InChIKeyZAVWGDBQTAQHBD-UHFFFAOYSA-N
MW528.05 g/mol
LogP4.44
Rot. Bonds8

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

4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-hexan-2-ylbenzamide (PubChem CID 140534825) has the molecular formula C28H34ClN3O5 and a molecular weight of 528.05 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-hexan-2-ylbenzamide.

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-hexan-2-ylbenzamide
PubChem CID140534825
Molecular FormulaC28H34ClN3O5
Molecular Weight528.05 g/mol
Exact Mass527.22
IUPAC Name4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-hexan-2-ylbenzamide
SMILESCCCCC(C)NC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1
InChIInChI=1S/C28H34ClN3O5/c1-3-4-5-18(2)32-27(35)20-8-6-19(7-9-20)16-31-26-21-14-15-30-17-28(22(21)10-11-23(26)29)36-24(33)12-13-25(34)37-28/h6-11,18,30-31H,3-5,12-17H2,1-2H3,(H,32,35)
InChIKeyZAVWGDBQTAQHBD-UHFFFAOYSA-N
XLogP4.44
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.05
LogP ≤ 54.44
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-hexan-2-ylbenzamide with MolForge

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Related Compounds

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
4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-cyclohexylbenzamide
CID 140534851
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
9-[(4-benzylsulfanylphenyl)methylamino]-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
CID 140534863
8-chloro-9-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
CID 140534955
9-(1,3-benzoxazol-6-ylmethylamino)-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
CID 140568042
8-chloro-9-(2-ethoxyethylamino)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
CID 140534804
8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
CID 140534870
6-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 140534935
8-chloro-9-[[4-(3,3-dimethyl-2-oxobutoxy)phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
CID 140534768
8-chloro-9-[(5-cyclohexyloxy-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
CID 140636176
4-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]benzamide
CID 140534883

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-hexan-2-ylbenzamide?
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-hexan-2-ylbenzamide (CID 140534825) is 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-hexan-2-ylbenzamide.
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-hexan-2-ylbenzamide?
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-hexan-2-ylbenzamide is CCCCC(C)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-hexan-2-ylbenzamide?
The InChIKey is ZAVWGDBQTAQHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O5/c1-3-4-5-18(2)32-27(35)20-8-6-19(7-9-20)16-31-26-21-14-15-30-17-28(22(21)10-11-23(26)29)36-24(33)12-13-25(34)37-28/h6-11,18,30-31H,3-5,12-17H2,1-2H3,(H,32,35).
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-hexan-2-ylbenzamide?
4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-hexan-2-ylbenzamide has a molecular weight of 528.05 g/mol, XLogP of 4.44, 8 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-hexan-2-ylbenzamide is sourced from PubChem (CID 140534825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).