1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone

C22H21ClFN3O2 — CID 86878648

IUPAC1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone
SMILESO=C(Cc1c[nH]c2cc(F)ccc12)N1CCCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C22H21ClFN3O2/c23-19-5-2-1-4-18(19)22(29)27-9-3-8-26(10-11-27)21(28)12-15-14-25-20-13-16(24)6-7-17(15)20/h1-2,4-7,13-14,25H,3,8-12H2
InChIKeyIDPVCDAOUTXREF-UHFFFAOYSA-N
MW413.88 g/mol
LogP3.88
Rot. Bonds3

About 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone

1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone (PubChem CID 86878648) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone
PubChem CID86878648
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Name1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone
SMILESO=C(Cc1c[nH]c2cc(F)ccc12)N1CCCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C22H21ClFN3O2/c23-19-5-2-1-4-18(19)22(29)27-9-3-8-26(10-11-27)21(28)12-15-14-25-20-13-16(24)6-7-17(15)20/h1-2,4-7,13-14,25H,3,8-12H2
InChIKeyIDPVCDAOUTXREF-UHFFFAOYSA-N
XLogP3.88
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone with MolForge

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Related Compounds

1-(azepan-1-yl)-2-(6-fluoro-1H-indol-3-yl)ethanone
CID 110856306
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 86832887
(6-fluoro-1H-indol-3-yl)-piperidin-1-ylmethanone
CID 113206150
azepan-1-yl-(6-fluoro-1H-indol-3-yl)methanone
CID 113206230
2-(6-fluoro-1H-indol-3-yl)-1-(4-methylsulfinylpiperazin-1-yl)ethanone
CID 123386544
(2-chlorophenyl)-[4-(6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 113087028
2-(6-fluoro-1H-indol-3-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 172548059
2-(4-fluorophenyl)-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]ethanone
CID 108533899
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 32761996
2-[1-[2-(6-fluoro-1H-indol-3-yl)acetyl]-3-hydroxypiperidin-3-yl]acetamide
CID 154744665
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone
CID 110806405
2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110815945

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone (CID 86878648) is 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone is O=C(Cc1c[nH]c2cc(F)ccc12)N1CCCN(C(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone?
The InChIKey is IDPVCDAOUTXREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c23-19-5-2-1-4-18(19)22(29)27-9-3-8-26(10-11-27)21(28)12-15-14-25-20-13-16(24)6-7-17(15)20/h1-2,4-7,13-14,25H,3,8-12H2.
What are the key properties of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone?
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone has a molecular weight of 413.88 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone is sourced from PubChem (CID 86878648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).