2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H22N2O4 — CID 137260585

IUPAC2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)/N=C1\C=CC2C(=C1)NC(=O)C1=C2CCCC1
InChIInChI=1S/C23H22N2O4/c1-13-21(29-20-9-5-4-8-19(20)28-13)23(27)24-14-10-11-16-15-6-2-3-7-17(15)22(26)25-18(16)12-14/h4-5,8-13,16,21H,2-3,6-7H2,1H3,(H,25,26)/b24-14+
InChIKeyZMGDZVWZFOBCRG-ZVHZXABRSA-N
MW390.44 g/mol
LogP3.25
Rot. Bonds1

About 2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 137260585) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID137260585
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC1Oc2ccccc2OC1C(=O)/N=C1\C=CC2C(=C1)NC(=O)C1=C2CCCC1
InChIInChI=1S/C23H22N2O4/c1-13-21(29-20-9-5-4-8-19(20)28-13)23(27)24-14-10-11-16-15-6-2-3-7-17(15)22(26)25-18(16)12-14/h4-5,8-13,16,21H,2-3,6-7H2,1H3,(H,25,26)/b24-14+
InChIKeyZMGDZVWZFOBCRG-ZVHZXABRSA-N
XLogP3.25
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of 2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 137260585) is 2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for 2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for 2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC1Oc2ccccc2OC1C(=O)/N=C1\C=CC2C(=C1)NC(=O)C1=C2CCCC1.
What is the InChIKey of 2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ZMGDZVWZFOBCRG-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-13-21(29-20-9-5-4-8-19(20)28-13)23(27)24-14-10-11-16-15-6-2-3-7-17(15)22(26)25-18(16)12-14/h4-5,8-13,16,21H,2-3,6-7H2,1H3,(H,25,26)/b24-14+.
What are the key properties of 2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(6-oxo-5,7,8,9,10,10b-hexahydrophenanthridin-3-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 137260585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).