7-(3,4-dimethoxyphenyl)-2-propyl-5,6-dihydro-4H-diazepin-3-one

C16H22N2O3 — CID 134138536

IUPAC7-(3,4-dimethoxyphenyl)-2-propyl-5,6-dihydro-4H-diazepin-3-one
SMILESCCCN1N=C(c2ccc(OC)c(OC)c2)CCCC1=O
InChIInChI=1S/C16H22N2O3/c1-4-10-18-16(19)7-5-6-13(17-18)12-8-9-14(20-2)15(11-12)21-3/h8-9,11H,4-7,10H2,1-3H3
InChIKeyBBZMRIIHXLVKTK-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.83
Rot. Bonds5

About 7-(3,4-dimethoxyphenyl)-2-propyl-5,6-dihydro-4H-diazepin-3-one

7-(3,4-dimethoxyphenyl)-2-propyl-5,6-dihydro-4H-diazepin-3-one (PubChem CID 134138536) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-2-propyl-5,6-dihydro-4H-diazepin-3-one.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-2-propyl-5,6-dihydro-4H-diazepin-3-one
PubChem CID134138536
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name7-(3,4-dimethoxyphenyl)-2-propyl-5,6-dihydro-4H-diazepin-3-one
SMILESCCCN1N=C(c2ccc(OC)c(OC)c2)CCCC1=O
InChIInChI=1S/C16H22N2O3/c1-4-10-18-16(19)7-5-6-13(17-18)12-8-9-14(20-2)15(11-12)21-3/h8-9,11H,4-7,10H2,1-3H3
InChIKeyBBZMRIIHXLVKTK-UHFFFAOYSA-N
XLogP2.83
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-2-propyl-5,6-dihydro-4H-diazepin-3-one?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-2-propyl-5,6-dihydro-4H-diazepin-3-one (CID 134138536) is 7-(3,4-dimethoxyphenyl)-2-propyl-5,6-dihydro-4H-diazepin-3-one.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-2-propyl-5,6-dihydro-4H-diazepin-3-one?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-2-propyl-5,6-dihydro-4H-diazepin-3-one is CCCN1N=C(c2ccc(OC)c(OC)c2)CCCC1=O.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-2-propyl-5,6-dihydro-4H-diazepin-3-one?
The InChIKey is BBZMRIIHXLVKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-4-10-18-16(19)7-5-6-13(17-18)12-8-9-14(20-2)15(11-12)21-3/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of 7-(3,4-dimethoxyphenyl)-2-propyl-5,6-dihydro-4H-diazepin-3-one?
7-(3,4-dimethoxyphenyl)-2-propyl-5,6-dihydro-4H-diazepin-3-one has a molecular weight of 290.36 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-2-propyl-5,6-dihydro-4H-diazepin-3-one is sourced from PubChem (CID 134138536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).