3-methyl-6-propan-2-yloxy-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C13H18N2O2 — CID 113393567

IUPAC3-methyl-6-propan-2-yloxy-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCC(C)Oc1cccc2c1NC(=O)C(C)CN2
InChIInChI=1S/C13H18N2O2/c1-8(2)17-11-6-4-5-10-12(11)15-13(16)9(3)7-14-10/h4-6,8-9,14H,7H2,1-3H3,(H,15,16)
InChIKeyMCBTXKIFCKXVFP-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.47
Rot. Bonds2

About 3-methyl-6-propan-2-yloxy-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

3-methyl-6-propan-2-yloxy-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 113393567) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-methyl-6-propan-2-yloxy-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name3-methyl-6-propan-2-yloxy-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID113393567
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-methyl-6-propan-2-yloxy-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCC(C)Oc1cccc2c1NC(=O)C(C)CN2
InChIInChI=1S/C13H18N2O2/c1-8(2)17-11-6-4-5-10-12(11)15-13(16)9(3)7-14-10/h4-6,8-9,14H,7H2,1-3H3,(H,15,16)
InChIKeyMCBTXKIFCKXVFP-UHFFFAOYSA-N
XLogP2.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-6-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 84623047
6-propan-2-yloxyspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
CID 113393579
3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile
CID 104720264
6-propan-2-yloxy-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 113393558
2-(2-methoxyethyl)-5-propan-2-yloxy-1,2,3,4-tetrahydroquinoxaline
CID 113393594
6-propan-2-yloxyspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]
CID 113393610
4-oxo-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid
CID 113332352
3,6,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 84620344
6-methylsulfonyl-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 82007664
(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 66651136
3-methyl-2,3-dihydro-1H-quinolin-4-one
CID 14714861
4-propan-2-yloxyisoindole-1,3-dione
CID 22997019

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-propan-2-yloxy-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of 3-methyl-6-propan-2-yloxy-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 113393567) is 3-methyl-6-propan-2-yloxy-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 3-methyl-6-propan-2-yloxy-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 3-methyl-6-propan-2-yloxy-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is CC(C)Oc1cccc2c1NC(=O)C(C)CN2.
What is the InChIKey of 3-methyl-6-propan-2-yloxy-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is MCBTXKIFCKXVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-8(2)17-11-6-4-5-10-12(11)15-13(16)9(3)7-14-10/h4-6,8-9,14H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-6-propan-2-yloxy-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
3-methyl-6-propan-2-yloxy-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 234.30 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-propan-2-yloxy-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 113393567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).