methyl 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate

C20H18N2O5 — CID 21050729

IUPACmethyl 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(C)N=C(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C20H18N2O5/c1-12-20(24)22(10-18(23)25-2)15-6-4-3-5-14(15)19(21-12)13-7-8-16-17(9-13)27-11-26-16/h3-9,12H,10-11H2,1-2H3
InChIKeyBYJCQEJWKJNFBS-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.16
Rot. Bonds3

About methyl 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate

methyl 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate (PubChem CID 21050729) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is methyl 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate
PubChem CID21050729
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Namemethyl 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)C(C)N=C(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C20H18N2O5/c1-12-20(24)22(10-18(23)25-2)15-6-4-3-5-14(15)19(21-12)13-7-8-16-17(9-13)27-11-26-16/h3-9,12H,10-11H2,1-2H3
InChIKeyBYJCQEJWKJNFBS-UHFFFAOYSA-N
XLogP2.16
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate?
The IUPAC name of methyl 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate (CID 21050729) is methyl 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate is COC(=O)CN1C(=O)C(C)N=C(c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of methyl 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate?
The InChIKey is BYJCQEJWKJNFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-12-20(24)22(10-18(23)25-2)15-6-4-3-5-14(15)19(21-12)13-7-8-16-17(9-13)27-11-26-16/h3-9,12H,10-11H2,1-2H3.
What are the key properties of methyl 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate?
methyl 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate has a molecular weight of 366.37 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate is sourced from PubChem (CID 21050729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).