1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione

C24H27N5O3 — CID 56566039

IUPAC1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCOc2ccccc21)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C24H27N5O3/c30-22(10-11-23(31)29-16-17-32-21-9-4-3-8-20(21)29)27-12-5-13-28(15-14-27)24-25-18-6-1-2-7-19(18)26-24/h1-4,6-9H,5,10-17H2,(H,25,26)
InChIKeyOCWRRIXWISMDHH-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.81
Rot. Bonds4

About 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione

1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione (PubChem CID 56566039) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
PubChem CID56566039
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCOc2ccccc21)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C24H27N5O3/c30-22(10-11-23(31)29-16-17-32-21-9-4-3-8-20(21)29)27-12-5-13-28(15-14-27)24-25-18-6-1-2-7-19(18)26-24/h1-4,6-9H,5,10-17H2,(H,25,26)
InChIKeyOCWRRIXWISMDHH-UHFFFAOYSA-N
XLogP2.81
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione with MolForge

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Related Compounds

1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
CID 56560282
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
CID 86885032
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 133410090
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 25268868
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 126816820
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-4-phenylbutan-1-one
CID 133282678
1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 56567090
2-[3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 86937491
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 56562177
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1,4-dione
CID 56560018
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butane-1,4-dione
CID 56562821

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione (CID 56566039) is 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione is O=C(CCC(=O)N1CCOc2ccccc21)N1CCCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione?
The InChIKey is OCWRRIXWISMDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c30-22(10-11-23(31)29-16-17-32-21-9-4-3-8-20(21)29)27-12-5-13-28(15-14-27)24-25-18-6-1-2-7-19(18)26-24/h1-4,6-9H,5,10-17H2,(H,25,26).
What are the key properties of 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione?
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione has a molecular weight of 433.51 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione is sourced from PubChem (CID 56566039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).