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

C24H25ClFN3O5 — CID 140534795

IUPAC4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-ethyl-2-fluorobenzamide
SMILESCCNC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1F
InChIInChI=1S/C24H25ClFN3O5/c1-2-28-23(32)16-4-3-14(11-19(16)26)12-29-22-15-9-10-27-13-24(17(15)5-6-18(22)25)33-20(30)7-8-21(31)34-24/h3-6,11,27,29H,2,7-10,12-13H2,1H3,(H,28,32)
InChIKeyJLFQXVUMDQUKIL-UHFFFAOYSA-N
MW489.93 g/mol
LogP3.02
Rot. Bonds5

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

4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-ethyl-2-fluorobenzamide (PubChem CID 140534795) has the molecular formula C24H25ClFN3O5 and a molecular weight of 489.93 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-ethyl-2-fluorobenzamide.

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-ethyl-2-fluorobenzamide
PubChem CID140534795
Molecular FormulaC24H25ClFN3O5
Molecular Weight489.93 g/mol
Exact Mass489.15
IUPAC Name4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-ethyl-2-fluorobenzamide
SMILESCCNC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1F
InChIInChI=1S/C24H25ClFN3O5/c1-2-28-23(32)16-4-3-14(11-19(16)26)12-29-22-15-9-10-27-13-24(17(15)5-6-18(22)25)33-20(30)7-8-21(31)34-24/h3-6,11,27,29H,2,7-10,12-13H2,1H3,(H,28,32)
InChIKeyJLFQXVUMDQUKIL-UHFFFAOYSA-N
XLogP3.02
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.93
LogP ≤ 53.02
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-ethyl-2-fluorobenzamide 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-ethyl-2-fluorobenzamide?
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-ethyl-2-fluorobenzamide (CID 140534795) is 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-ethyl-2-fluorobenzamide.
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-ethyl-2-fluorobenzamide?
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-ethyl-2-fluorobenzamide is CCNC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1F.
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-ethyl-2-fluorobenzamide?
The InChIKey is JLFQXVUMDQUKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O5/c1-2-28-23(32)16-4-3-14(11-19(16)26)12-29-22-15-9-10-27-13-24(17(15)5-6-18(22)25)33-20(30)7-8-21(31)34-24/h3-6,11,27,29H,2,7-10,12-13H2,1H3,(H,28,32).
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-ethyl-2-fluorobenzamide?
4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-ethyl-2-fluorobenzamide has a molecular weight of 489.93 g/mol, XLogP of 3.02, 5 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-ethyl-2-fluorobenzamide is sourced from PubChem (CID 140534795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).