12-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxa-9,12-diazatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-13-one

C24H23N3O6 — CID 170913962

IUPAC12-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxa-9,12-diazatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-13-one
SMILESCOc1ccc(CN2CCNc3ccc([N+](=O)[O-])cc3Oc3ccccc3C2=O)cc1OC
InChIInChI=1S/C24H23N3O6/c1-31-21-10-7-16(13-23(21)32-2)15-26-12-11-25-19-9-8-17(27(29)30)14-22(19)33-20-6-4-3-5-18(20)24(26)28/h3-10,13-14,25H,11-12,15H2,1-2H3
InChIKeyHSHKLMJLRMCARF-UHFFFAOYSA-N
MW449.46 g/mol
LogP4.47
Rot. Bonds5

About 12-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxa-9,12-diazatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-13-one

12-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxa-9,12-diazatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-13-one (PubChem CID 170913962) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is 12-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxa-9,12-diazatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-13-one.

Molecular Properties

Compound Name12-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxa-9,12-diazatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-13-one
PubChem CID170913962
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name12-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxa-9,12-diazatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-13-one
SMILESCOc1ccc(CN2CCNc3ccc([N+](=O)[O-])cc3Oc3ccccc3C2=O)cc1OC
InChIInChI=1S/C24H23N3O6/c1-31-21-10-7-16(13-23(21)32-2)15-26-12-11-25-19-9-8-17(27(29)30)14-22(19)33-20-6-4-3-5-18(20)24(26)28/h3-10,13-14,25H,11-12,15H2,1-2H3
InChIKeyHSHKLMJLRMCARF-UHFFFAOYSA-N
XLogP4.47
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 12-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxa-9,12-diazatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-13-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxa-9,12-diazatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-13-one?
The IUPAC name of 12-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxa-9,12-diazatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-13-one (CID 170913962) is 12-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxa-9,12-diazatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-13-one.
What is the SMILES notation for 12-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxa-9,12-diazatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-13-one?
The canonical SMILES for 12-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxa-9,12-diazatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-13-one is COc1ccc(CN2CCNc3ccc([N+](=O)[O-])cc3Oc3ccccc3C2=O)cc1OC.
What is the InChIKey of 12-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxa-9,12-diazatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-13-one?
The InChIKey is HSHKLMJLRMCARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-31-21-10-7-16(13-23(21)32-2)15-26-12-11-25-19-9-8-17(27(29)30)14-22(19)33-20-6-4-3-5-18(20)24(26)28/h3-10,13-14,25H,11-12,15H2,1-2H3.
What are the key properties of 12-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxa-9,12-diazatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-13-one?
12-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxa-9,12-diazatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-13-one has a molecular weight of 449.46 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3,4-dimethoxyphenyl)methyl]-5-nitro-2-oxa-9,12-diazatricyclo[12.4.0.03,8]octadeca-1(18),3(8),4,6,14,16-hexaen-13-one is sourced from PubChem (CID 170913962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).