4-(2-chlorobenzoyl)-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepane-1-carboxamide

C22H23ClFN3O2 — CID 86896143

IUPAC4-(2-chlorobenzoyl)-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(NC1CCc2ccc(F)cc21)N1CCCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C22H23ClFN3O2/c23-19-5-2-1-4-17(19)21(28)26-10-3-11-27(13-12-26)22(29)25-20-9-7-15-6-8-16(24)14-18(15)20/h1-2,4-6,8,14,20H,3,7,9-13H2,(H,25,29)
InChIKeyKBJXVAMLODTMAL-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.02
Rot. Bonds2

About 4-(2-chlorobenzoyl)-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepane-1-carboxamide

4-(2-chlorobenzoyl)-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepane-1-carboxamide (PubChem CID 86896143) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is 4-(2-chlorobenzoyl)-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(2-chlorobenzoyl)-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepane-1-carboxamide
PubChem CID86896143
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Name4-(2-chlorobenzoyl)-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepane-1-carboxamide
SMILESO=C(NC1CCc2ccc(F)cc21)N1CCCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C22H23ClFN3O2/c23-19-5-2-1-4-17(19)21(28)26-10-3-11-27(13-12-26)22(29)25-20-9-7-15-6-8-16(24)14-18(15)20/h1-2,4-6,8,14,20H,3,7,9-13H2,(H,25,29)
InChIKeyKBJXVAMLODTMAL-UHFFFAOYSA-N
XLogP4.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorobenzoyl)-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(2-chlorobenzoyl)-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepane-1-carboxamide (CID 86896143) is 4-(2-chlorobenzoyl)-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(2-chlorobenzoyl)-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(2-chlorobenzoyl)-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepane-1-carboxamide is O=C(NC1CCc2ccc(F)cc21)N1CCCN(C(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 4-(2-chlorobenzoyl)-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is KBJXVAMLODTMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O2/c23-19-5-2-1-4-17(19)21(28)26-10-3-11-27(13-12-26)22(29)25-20-9-7-15-6-8-16(24)14-18(15)20/h1-2,4-6,8,14,20H,3,7,9-13H2,(H,25,29).
What are the key properties of 4-(2-chlorobenzoyl)-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepane-1-carboxamide?
4-(2-chlorobenzoyl)-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 415.90 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorobenzoyl)-N-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86896143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).