1,4-dioxan-2-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride

C14H19ClN2O3 — CID 119260475

IUPAC1,4-dioxan-2-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
SMILESCl.O=C(C1COCCO1)N1CCNCc2ccccc21
InChIInChI=1S/C14H18N2O3.ClH/c17-14(13-10-18-7-8-19-13)16-6-5-15-9-11-3-1-2-4-12(11)16;/h1-4,13,15H,5-10H2;1H
InChIKeyTXOVGVDUWFPTPJ-UHFFFAOYSA-N
MW298.77 g/mol
LogP0.96
Rot. Bonds1

About 1,4-dioxan-2-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride

1,4-dioxan-2-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride (PubChem CID 119260475) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 1,4-dioxan-2-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name1,4-dioxan-2-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
PubChem CID119260475
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name1,4-dioxan-2-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride
SMILESCl.O=C(C1COCCO1)N1CCNCc2ccccc21
InChIInChI=1S/C14H18N2O3.ClH/c17-14(13-10-18-7-8-19-13)16-6-5-15-9-11-3-1-2-4-12(11)16;/h1-4,13,15H,5-10H2;1H
InChIKeyTXOVGVDUWFPTPJ-UHFFFAOYSA-N
XLogP0.96
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 119521255
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(6-amino-3,4-dihydro-2H-quinolin-1-yl)-(1,4-dioxan-2-yl)methanone
CID 55119994
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azepan-1-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
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CID 119521215
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)but-2-yn-1-one
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2-cyclopropyl-1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)propan-1-one
CID 81478559
(4-methylphenyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
CID 63101076
(3-fluoro-4-pyridinyl)-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride?
The IUPAC name of 1,4-dioxan-2-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride (CID 119260475) is 1,4-dioxan-2-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride.
What is the SMILES notation for 1,4-dioxan-2-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride?
The canonical SMILES for 1,4-dioxan-2-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride is Cl.O=C(C1COCCO1)N1CCNCc2ccccc21.
What is the InChIKey of 1,4-dioxan-2-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride?
The InChIKey is TXOVGVDUWFPTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3.ClH/c17-14(13-10-18-7-8-19-13)16-6-5-15-9-11-3-1-2-4-12(11)16;/h1-4,13,15H,5-10H2;1H.
What are the key properties of 1,4-dioxan-2-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride?
1,4-dioxan-2-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride has a molecular weight of 298.77 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-yl(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119260475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).