3,3-diethyl-7-methoxy-4,5-dihydro-1H-1,5-benzodiazepin-2-one

C14H20N2O2 — CID 113308841

IUPAC3,3-diethyl-7-methoxy-4,5-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCCC1(CC)CNc2cc(OC)ccc2NC1=O
InChIInChI=1S/C14H20N2O2/c1-4-14(5-2)9-15-12-8-10(18-3)6-7-11(12)16-13(14)17/h6-8,15H,4-5,9H2,1-3H3,(H,16,17)
InChIKeyVWQULOMAWQXWBU-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.87
Rot. Bonds3

About 3,3-diethyl-7-methoxy-4,5-dihydro-1H-1,5-benzodiazepin-2-one

3,3-diethyl-7-methoxy-4,5-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 113308841) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3,3-diethyl-7-methoxy-4,5-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name3,3-diethyl-7-methoxy-4,5-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID113308841
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3,3-diethyl-7-methoxy-4,5-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCCC1(CC)CNc2cc(OC)ccc2NC1=O
InChIInChI=1S/C14H20N2O2/c1-4-14(5-2)9-15-12-8-10(18-3)6-7-11(12)16-13(14)17/h6-8,15H,4-5,9H2,1-3H3,(H,16,17)
InChIKeyVWQULOMAWQXWBU-UHFFFAOYSA-N
XLogP2.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-diethyl-7-fluoro-4,5-dihydro-1H-1,5-benzodiazepin-2-one
CID 113308842
3,3-diethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one
CID 146268788
3-butyl-3-ethyl-8-methoxy-2,5-dihydro-1,5-benzothiazepin-4-one
CID 19599377
7-bromo-3,3-diethyl-8-fluoro-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115431525
3,3-diethyl-7-(trifluoromethyl)-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115502358
(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 66651136
7-methoxyspiro[1,2-dihydroquinoline-3,1'-cyclopropane]-4-one
CID 82278075
3-(4-chlorophenyl)-3-ethyl-5-methoxy-1H-indol-2-one
CID 126473327
8-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one
CID 115099183
7-methoxy-2,2-dimethyl-3,4-dihydro-1λ6,4-benzothiazine 1,1-dioxide
CID 84630049
3,3-diethyl-6-methoxy-2H-inden-1-one
CID 19036614
5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 15043286

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-7-methoxy-4,5-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 3,3-diethyl-7-methoxy-4,5-dihydro-1H-1,5-benzodiazepin-2-one (CID 113308841) is 3,3-diethyl-7-methoxy-4,5-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 3,3-diethyl-7-methoxy-4,5-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 3,3-diethyl-7-methoxy-4,5-dihydro-1H-1,5-benzodiazepin-2-one is CCC1(CC)CNc2cc(OC)ccc2NC1=O.
What is the InChIKey of 3,3-diethyl-7-methoxy-4,5-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is VWQULOMAWQXWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-4-14(5-2)9-15-12-8-10(18-3)6-7-11(12)16-13(14)17/h6-8,15H,4-5,9H2,1-3H3,(H,16,17).
What are the key properties of 3,3-diethyl-7-methoxy-4,5-dihydro-1H-1,5-benzodiazepin-2-one?
3,3-diethyl-7-methoxy-4,5-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 248.33 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-7-methoxy-4,5-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 113308841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).