10,10-dimethyl-4-(4-nitrophenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene

C22H19N3O3 — CID 10690740

IUPAC10,10-dimethyl-4-(4-nitrophenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene
SMILESCC1(C)CCc2c(c3ccccc3c3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc23)O1
InChIInChI=1S/C22H19N3O3/c1-22(2)12-11-17-19-18(15-5-3-4-6-16(15)20(17)28-22)23-21(24-19)13-7-9-14(10-8-13)25(26)27/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyXJQANOXEXMZCLB-UHFFFAOYSA-N
MW373.41 g/mol
LogP5.39
Rot. Bonds2

About 10,10-dimethyl-4-(4-nitrophenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene

10,10-dimethyl-4-(4-nitrophenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene (PubChem CID 10690740) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 10,10-dimethyl-4-(4-nitrophenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene.

Molecular Properties

Compound Name10,10-dimethyl-4-(4-nitrophenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene
PubChem CID10690740
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name10,10-dimethyl-4-(4-nitrophenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene
SMILESCC1(C)CCc2c(c3ccccc3c3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc23)O1
InChIInChI=1S/C22H19N3O3/c1-22(2)12-11-17-19-18(15-5-3-4-6-16(15)20(17)28-22)23-21(24-19)13-7-9-14(10-8-13)25(26)27/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyXJQANOXEXMZCLB-UHFFFAOYSA-N
XLogP5.39
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.41
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10,10-dimethyl-4-(4-nitrophenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-4-(4-nitrophenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene?
The IUPAC name of 10,10-dimethyl-4-(4-nitrophenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene (CID 10690740) is 10,10-dimethyl-4-(4-nitrophenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene.
What is the SMILES notation for 10,10-dimethyl-4-(4-nitrophenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene?
The canonical SMILES for 10,10-dimethyl-4-(4-nitrophenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene is CC1(C)CCc2c(c3ccccc3c3[nH]c(-c4ccc([N+](=O)[O-])cc4)nc23)O1.
What is the InChIKey of 10,10-dimethyl-4-(4-nitrophenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene?
The InChIKey is XJQANOXEXMZCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-22(2)12-11-17-19-18(15-5-3-4-6-16(15)20(17)28-22)23-21(24-19)13-7-9-14(10-8-13)25(26)27/h3-10H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 10,10-dimethyl-4-(4-nitrophenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene?
10,10-dimethyl-4-(4-nitrophenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene has a molecular weight of 373.41 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-4-(4-nitrophenyl)-11-oxa-3,5-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene is sourced from PubChem (CID 10690740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).