3,7-dimethyl-5-phenyl-1-prop-1-en-2-yl-3H-1,4-benzodiazepin-2-one

C20H20N2O — CID 89108142

IUPAC3,7-dimethyl-5-phenyl-1-prop-1-en-2-yl-3H-1,4-benzodiazepin-2-one
SMILESC=C(C)N1C(=O)C(C)N=C(c2ccccc2)c2cc(C)ccc21
InChIInChI=1S/C20H20N2O/c1-13(2)22-18-11-10-14(3)12-17(18)19(21-15(4)20(22)23)16-8-6-5-7-9-16/h5-12,15H,1H2,2-4H3
InChIKeyZEIUZBMBUVRGRF-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.10
Rot. Bonds2

About 3,7-dimethyl-5-phenyl-1-prop-1-en-2-yl-3H-1,4-benzodiazepin-2-one

3,7-dimethyl-5-phenyl-1-prop-1-en-2-yl-3H-1,4-benzodiazepin-2-one (PubChem CID 89108142) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 3,7-dimethyl-5-phenyl-1-prop-1-en-2-yl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3,7-dimethyl-5-phenyl-1-prop-1-en-2-yl-3H-1,4-benzodiazepin-2-one
PubChem CID89108142
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name3,7-dimethyl-5-phenyl-1-prop-1-en-2-yl-3H-1,4-benzodiazepin-2-one
SMILESC=C(C)N1C(=O)C(C)N=C(c2ccccc2)c2cc(C)ccc21
InChIInChI=1S/C20H20N2O/c1-13(2)22-18-11-10-14(3)12-17(18)19(21-15(4)20(22)23)16-8-6-5-7-9-16/h5-12,15H,1H2,2-4H3
InChIKeyZEIUZBMBUVRGRF-UHFFFAOYSA-N
XLogP4.10
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-5-phenyl-1-prop-1-en-2-yl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3,7-dimethyl-5-phenyl-1-prop-1-en-2-yl-3H-1,4-benzodiazepin-2-one (CID 89108142) is 3,7-dimethyl-5-phenyl-1-prop-1-en-2-yl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3,7-dimethyl-5-phenyl-1-prop-1-en-2-yl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3,7-dimethyl-5-phenyl-1-prop-1-en-2-yl-3H-1,4-benzodiazepin-2-one is C=C(C)N1C(=O)C(C)N=C(c2ccccc2)c2cc(C)ccc21.
What is the InChIKey of 3,7-dimethyl-5-phenyl-1-prop-1-en-2-yl-3H-1,4-benzodiazepin-2-one?
The InChIKey is ZEIUZBMBUVRGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-13(2)22-18-11-10-14(3)12-17(18)19(21-15(4)20(22)23)16-8-6-5-7-9-16/h5-12,15H,1H2,2-4H3.
What are the key properties of 3,7-dimethyl-5-phenyl-1-prop-1-en-2-yl-3H-1,4-benzodiazepin-2-one?
3,7-dimethyl-5-phenyl-1-prop-1-en-2-yl-3H-1,4-benzodiazepin-2-one has a molecular weight of 304.39 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-5-phenyl-1-prop-1-en-2-yl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 89108142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).