1-[1-(1,3-benzoxazol-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone

C19H19N3O2 — CID 126766841

IUPAC1-[1-(1,3-benzoxazol-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2nc3ccccc3o2)c2ccccc21
InChIInChI=1S/C19H19N3O2/c1-14(23)22-12-6-11-21(16-8-3-4-9-17(16)22)13-19-20-15-7-2-5-10-18(15)24-19/h2-5,7-10H,6,11-13H2,1H3
InChIKeyCHNRDWKDKZJVKT-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.59
Rot. Bonds2

About 1-[1-(1,3-benzoxazol-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone

1-[1-(1,3-benzoxazol-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone (PubChem CID 126766841) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[1-(1,3-benzoxazol-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzoxazol-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone
PubChem CID126766841
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name1-[1-(1,3-benzoxazol-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2nc3ccccc3o2)c2ccccc21
InChIInChI=1S/C19H19N3O2/c1-14(23)22-12-6-11-21(16-8-3-4-9-17(16)22)13-19-20-15-7-2-5-10-18(15)24-19/h2-5,7-10H,6,11-13H2,1H3
InChIKeyCHNRDWKDKZJVKT-UHFFFAOYSA-N
XLogP3.59
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-(1,3-benzoxazol-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone with MolForge

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Related Compounds

1-[1-[(5-methyl-1,2-oxazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone
CID 126778411
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-1,3-benzoxazol-5-amine
CID 79959744
1-(1,3-benzoxazol-2-ylmethyl)piperidine-4-carboxamide
CID 9443132
1-[(2S)-2-[(2S)-1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95315292
[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 36880399
1-(1,3-benzoxazol-2-ylmethyl)azepane-2-carboxylic acid
CID 64563936
4-(1,3-benzoxazol-2-ylmethyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 52999881
4-(1,3-benzoxazol-2-ylmethyl)-N-cyclopentylpiperazine-1-carboxamide
CID 53078498
[1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]methanol
CID 62015900
ethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate
CID 81338545
4-(1,3-benzoxazol-2-ylmethyl)-N-cyclohexylpiperazine-1-carboxamide
CID 33409511
2-ethyl-1,3-benzoxazole
CID 23239

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzoxazol-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone?
The IUPAC name of 1-[1-(1,3-benzoxazol-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone (CID 126766841) is 1-[1-(1,3-benzoxazol-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone.
What is the SMILES notation for 1-[1-(1,3-benzoxazol-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone?
The canonical SMILES for 1-[1-(1,3-benzoxazol-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone is CC(=O)N1CCCN(Cc2nc3ccccc3o2)c2ccccc21.
What is the InChIKey of 1-[1-(1,3-benzoxazol-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone?
The InChIKey is CHNRDWKDKZJVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-14(23)22-12-6-11-21(16-8-3-4-9-17(16)22)13-19-20-15-7-2-5-10-18(15)24-19/h2-5,7-10H,6,11-13H2,1H3.
What are the key properties of 1-[1-(1,3-benzoxazol-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone?
1-[1-(1,3-benzoxazol-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone has a molecular weight of 321.38 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzoxazol-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]ethanone is sourced from PubChem (CID 126766841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).