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

C28H33ClFN3O5 — CID 140534862

IUPAC4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-hexan-2-ylbenzamide
SMILESCCCCC(C)NC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1F
InChIInChI=1S/C28H33ClFN3O5/c1-3-4-5-17(2)33-27(36)20-7-6-18(14-23(20)30)15-32-26-19-12-13-31-16-28(21(19)8-9-22(26)29)37-24(34)10-11-25(35)38-28/h6-9,14,17,31-32H,3-5,10-13,15-16H2,1-2H3,(H,33,36)
InChIKeyPJWSMRQAQFDZJM-UHFFFAOYSA-N
MW546.04 g/mol
LogP4.58
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]-2-fluoro-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]-2-fluoro-N-hexan-2-ylbenzamide (PubChem CID 140534862) has the molecular formula C28H33ClFN3O5 and a molecular weight of 546.04 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]-2-fluoro-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]-2-fluoro-N-hexan-2-ylbenzamide
PubChem CID140534862
Molecular FormulaC28H33ClFN3O5
Molecular Weight546.04 g/mol
Exact Mass545.21
IUPAC Name4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-hexan-2-ylbenzamide
SMILESCCCCC(C)NC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1F
InChIInChI=1S/C28H33ClFN3O5/c1-3-4-5-17(2)33-27(36)20-7-6-18(14-23(20)30)15-32-26-19-12-13-31-16-28(21(19)8-9-22(26)29)37-24(34)10-11-25(35)38-28/h6-9,14,17,31-32H,3-5,10-13,15-16H2,1-2H3,(H,33,36)
InChIKeyPJWSMRQAQFDZJM-UHFFFAOYSA-N
XLogP4.58
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.04
LogP ≤ 54.58
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]-2-fluoro-N-hexan-2-ylbenzamide 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]-2-fluoro-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]-2-fluoro-N-hexan-2-ylbenzamide (CID 140534862) is 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-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]-2-fluoro-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]-2-fluoro-N-hexan-2-ylbenzamide is CCCCC(C)NC(=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]-2-fluoro-N-hexan-2-ylbenzamide?
The InChIKey is PJWSMRQAQFDZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN3O5/c1-3-4-5-17(2)33-27(36)20-7-6-18(14-23(20)30)15-32-26-19-12-13-31-16-28(21(19)8-9-22(26)29)37-24(34)10-11-25(35)38-28/h6-9,14,17,31-32H,3-5,10-13,15-16H2,1-2H3,(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]-2-fluoro-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]-2-fluoro-N-hexan-2-ylbenzamide has a molecular weight of 546.04 g/mol, XLogP of 4.58, 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]-2-fluoro-N-hexan-2-ylbenzamide is sourced from PubChem (CID 140534862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).