(2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

C15H16N2O2 — CID 64852371

IUPAC(2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESCc1occc1C(=O)N1CCCNc2ccccc21
InChIInChI=1S/C15H16N2O2/c1-11-12(7-10-19-11)15(18)17-9-4-8-16-13-5-2-3-6-14(13)17/h2-3,5-7,10,16H,4,8-9H2,1H3
InChIKeyBJJJQUTYPRADEG-UHFFFAOYSA-N
MW256.31 g/mol
LogP3.05
Rot. Bonds1

About (2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

(2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (PubChem CID 64852371) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is (2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Name(2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
PubChem CID64852371
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name(2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESCc1occc1C(=O)N1CCCNc2ccccc21
InChIInChI=1S/C15H16N2O2/c1-11-12(7-10-19-11)15(18)17-9-4-8-16-13-5-2-3-6-14(13)17/h2-3,5-7,10,16H,4,8-9H2,1H3
InChIKeyBJJJQUTYPRADEG-UHFFFAOYSA-N
XLogP3.05
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851593
(2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311089
6-methyl-3-(1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carbonyl)-1H-pyridin-2-one
CID 104772907
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
(5-ethylthiophen-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311250
(5-methyl-1,2-oxazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311248
(2,5-dibromothiophen-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 107963722
(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311188
(2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 66128403
pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 104671715
piperidin-1-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 79156252
cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851401

Frequently Asked Questions

What is the IUPAC name of (2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The IUPAC name of (2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (CID 64852371) is (2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.
What is the SMILES notation for (2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The canonical SMILES for (2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is Cc1occc1C(=O)N1CCCNc2ccccc21.
What is the InChIKey of (2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The InChIKey is BJJJQUTYPRADEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-11-12(7-10-19-11)15(18)17-9-4-8-16-13-5-2-3-6-14(13)17/h2-3,5-7,10,16H,4,8-9H2,1H3.
What are the key properties of (2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
(2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 256.31 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 64852371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).