9-methyl-4-nitro-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C20H21N3O7 — CID 16832743

IUPAC9-methyl-4-nitro-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cc(N2C(=O)NC3CC2(C)Oc2ccc([N+](=O)[O-])cc23)cc(OC)c1OC
InChIInChI=1S/C20H21N3O7/c1-20-10-14(13-7-11(23(25)26)5-6-15(13)30-20)21-19(24)22(20)12-8-16(27-2)18(29-4)17(9-12)28-3/h5-9,14H,10H2,1-4H3,(H,21,24)
InChIKeySHBCXEOFDCFFQV-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.39
Rot. Bonds5

About 9-methyl-4-nitro-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

9-methyl-4-nitro-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 16832743) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is 9-methyl-4-nitro-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name9-methyl-4-nitro-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID16832743
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Name9-methyl-4-nitro-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cc(N2C(=O)NC3CC2(C)Oc2ccc([N+](=O)[O-])cc23)cc(OC)c1OC
InChIInChI=1S/C20H21N3O7/c1-20-10-14(13-7-11(23(25)26)5-6-15(13)30-20)21-19(24)22(20)12-8-16(27-2)18(29-4)17(9-12)28-3/h5-9,14H,10H2,1-4H3,(H,21,24)
InChIKeySHBCXEOFDCFFQV-UHFFFAOYSA-N
XLogP3.39
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.39
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'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-2-methyl-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
CID 3236548
10-ethoxy-3-(4-methoxyphenyl)-2-methyl-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
CID 3239050
3-(4-methoxyphenyl)-2-methyl-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
CID 4621856
2-methyl-3-(3,4,5-trimethoxyphenyl)-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
CID 3240496
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-8-nitro-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocine-4-thione
CID 4285541
6-Methoxy-9-methyl-10-[3-(trifluoromethyl)phenyl]-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 15992964
3-(2,4-difluorophenyl)-2-methyl-8-nitro-5,6-dihydro-2H-2,6-methanobenzo[g][1,3,5]oxadiazocin-4(3H)-one
CID 18579304
1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl-3-(3,4,5-trimethoxyphenyl)urea
CID 172435023
3-(3-methoxyphenyl)-2-methyl-2,3,5,6-tetrahydro-4H-2,6-methano-1,3,5-benzoxadiazocin-4-one
CID 4644203
10-(2,4-Dimethoxyphenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 18559367
8-chloro-2-methyl-3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-2H-2,6-methanobenzo[g][1,3,5]oxadiazocin-4(3H)-one
CID 18559176
6-Methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 22430248

Frequently Asked Questions

What is the IUPAC name of 9-methyl-4-nitro-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 9-methyl-4-nitro-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 16832743) is 9-methyl-4-nitro-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 9-methyl-4-nitro-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 9-methyl-4-nitro-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is COc1cc(N2C(=O)NC3CC2(C)Oc2ccc([N+](=O)[O-])cc23)cc(OC)c1OC.
What is the InChIKey of 9-methyl-4-nitro-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is SHBCXEOFDCFFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-20-10-14(13-7-11(23(25)26)5-6-15(13)30-20)21-19(24)22(20)12-8-16(27-2)18(29-4)17(9-12)28-3/h5-9,14H,10H2,1-4H3,(H,21,24).
What are the key properties of 9-methyl-4-nitro-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
9-methyl-4-nitro-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 415.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4-nitro-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 16832743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).