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-propan-2-ylbenzamide

C25H27ClFN3O5 — CID 140534869

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-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1F
InChIInChI=1S/C25H27ClFN3O5/c1-14(2)30-24(33)17-4-3-15(11-20(17)27)12-29-23-16-9-10-28-13-25(18(16)5-6-19(23)26)34-21(31)7-8-22(32)35-25/h3-6,11,14,28-29H,7-10,12-13H2,1-2H3,(H,30,33)
InChIKeyBMVMKQXELUTXCX-UHFFFAOYSA-N
MW503.96 g/mol
LogP3.41
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]-2-fluoro-N-propan-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-propan-2-ylbenzamide (PubChem CID 140534869) has the molecular formula C25H27ClFN3O5 and a molecular weight of 503.96 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-propan-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-propan-2-ylbenzamide
PubChem CID140534869
Molecular FormulaC25H27ClFN3O5
Molecular Weight503.96 g/mol
Exact Mass503.16
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-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1F
InChIInChI=1S/C25H27ClFN3O5/c1-14(2)30-24(33)17-4-3-15(11-20(17)27)12-29-23-16-9-10-28-13-25(18(16)5-6-19(23)26)34-21(31)7-8-22(32)35-25/h3-6,11,14,28-29H,7-10,12-13H2,1-2H3,(H,30,33)
InChIKeyBMVMKQXELUTXCX-UHFFFAOYSA-N
XLogP3.41
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.96
LogP ≤ 53.41
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-propan-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-propan-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-propan-2-ylbenzamide (CID 140534869) 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-propan-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-propan-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-propan-2-ylbenzamide is CC(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-propan-2-ylbenzamide?
The InChIKey is BMVMKQXELUTXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O5/c1-14(2)30-24(33)17-4-3-15(11-20(17)27)12-29-23-16-9-10-28-13-25(18(16)5-6-19(23)26)34-21(31)7-8-22(32)35-25/h3-6,11,14,28-29H,7-10,12-13H2,1-2H3,(H,30,33).
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-propan-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-propan-2-ylbenzamide has a molecular weight of 503.96 g/mol, XLogP of 3.41, 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]-2-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 140534869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).