1-[5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone

C22H24N2O2 — CID 126781800

IUPAC1-[5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc3c(c2)CCCC3)c2ccccc21
InChIInChI=1S/C22H24N2O2/c1-16(25)23-13-6-14-24(21-10-5-4-9-20(21)23)22(26)19-12-11-17-7-2-3-8-18(17)15-19/h4-5,9-12,15H,2-3,6-8,13-14H2,1H3
InChIKeyLMCNOAVVUSIRDA-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.97
Rot. Bonds1

About 1-[5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone

1-[5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone (PubChem CID 126781800) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone
PubChem CID126781800
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name1-[5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2ccc3c(c2)CCCC3)c2ccccc21
InChIInChI=1S/C22H24N2O2/c1-16(25)23-13-6-14-24(21-10-5-4-9-20(21)23)22(26)19-12-11-17-7-2-3-8-18(17)15-19/h4-5,9-12,15H,2-3,6-8,13-14H2,1H3
InChIKeyLMCNOAVVUSIRDA-UHFFFAOYSA-N
XLogP3.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
The IUPAC name of 1-[5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone (CID 126781800) is 1-[5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone.
What is the SMILES notation for 1-[5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
The canonical SMILES for 1-[5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2ccc3c(c2)CCCC3)c2ccccc21.
What is the InChIKey of 1-[5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
The InChIKey is LMCNOAVVUSIRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-16(25)23-13-6-14-24(21-10-5-4-9-20(21)23)22(26)19-12-11-17-7-2-3-8-18(17)15-19/h4-5,9-12,15H,2-3,6-8,13-14H2,1H3.
What are the key properties of 1-[5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone?
1-[5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone has a molecular weight of 348.45 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]ethanone is sourced from PubChem (CID 126781800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).