30-(4-nitrophenyl)-19-oxa-3,10-diazaheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(18),2,4,6,8,10,12,14,16,20(29),22,24,26-tridecaene-21,28-dione

C33H17N3O5 — CID 132820070

IUPAC30-(4-nitrophenyl)-19-oxa-3,10-diazaheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(18),2,4,6,8,10,12,14,16,20(29),22,24,26-tridecaene-21,28-dione
SMILESO=C1C2=C(C(=O)c3ccccc31)C(c1ccc([N+](=O)[O-])cc1)c1c(c3ccccc3c3nc4ccccc4nc13)O2
InChIInChI=1S/C33H17N3O5/c37-30-20-8-2-3-9-21(20)31(38)33-27(30)25(17-13-15-18(16-14-17)36(39)40)26-29-28(34-23-11-5-6-12-24(23)35-29)19-7-1-4-10-22(19)32(26)41-33/h1-16,25H
InChIKeyYHJFPVJHDDYUSU-UHFFFAOYSA-N
MW535.52 g/mol
LogP6.70
Rot. Bonds2

About 30-(4-nitrophenyl)-19-oxa-3,10-diazaheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(18),2,4,6,8,10,12,14,16,20(29),22,24,26-tridecaene-21,28-dione

30-(4-nitrophenyl)-19-oxa-3,10-diazaheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(18),2,4,6,8,10,12,14,16,20(29),22,24,26-tridecaene-21,28-dione (PubChem CID 132820070) has the molecular formula C33H17N3O5 and a molecular weight of 535.52 g/mol. Its IUPAC name is 30-(4-nitrophenyl)-19-oxa-3,10-diazaheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(18),2,4,6,8,10,12,14,16,20(29),22,24,26-tridecaene-21,28-dione.

Molecular Properties

Compound Name30-(4-nitrophenyl)-19-oxa-3,10-diazaheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(18),2,4,6,8,10,12,14,16,20(29),22,24,26-tridecaene-21,28-dione
PubChem CID132820070
Molecular FormulaC33H17N3O5
Molecular Weight535.52 g/mol
Exact Mass535.12
IUPAC Name30-(4-nitrophenyl)-19-oxa-3,10-diazaheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(18),2,4,6,8,10,12,14,16,20(29),22,24,26-tridecaene-21,28-dione
SMILESO=C1C2=C(C(=O)c3ccccc31)C(c1ccc([N+](=O)[O-])cc1)c1c(c3ccccc3c3nc4ccccc4nc13)O2
InChIInChI=1S/C33H17N3O5/c37-30-20-8-2-3-9-21(20)31(38)33-27(30)25(17-13-15-18(16-14-17)36(39)40)26-29-28(34-23-11-5-6-12-24(23)35-29)19-7-1-4-10-22(19)32(26)41-33/h1-16,25H
InChIKeyYHJFPVJHDDYUSU-UHFFFAOYSA-N
XLogP6.70
TPSA112.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.52
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 30-(4-nitrophenyl)-19-oxa-3,10-diazaheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(18),2,4,6,8,10,12,14,16,20(29),22,24,26-tridecaene-21,28-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 30-(4-nitrophenyl)-19-oxa-3,10-diazaheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(18),2,4,6,8,10,12,14,16,20(29),22,24,26-tridecaene-21,28-dione?
The IUPAC name of 30-(4-nitrophenyl)-19-oxa-3,10-diazaheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(18),2,4,6,8,10,12,14,16,20(29),22,24,26-tridecaene-21,28-dione (CID 132820070) is 30-(4-nitrophenyl)-19-oxa-3,10-diazaheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(18),2,4,6,8,10,12,14,16,20(29),22,24,26-tridecaene-21,28-dione.
What is the SMILES notation for 30-(4-nitrophenyl)-19-oxa-3,10-diazaheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(18),2,4,6,8,10,12,14,16,20(29),22,24,26-tridecaene-21,28-dione?
The canonical SMILES for 30-(4-nitrophenyl)-19-oxa-3,10-diazaheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(18),2,4,6,8,10,12,14,16,20(29),22,24,26-tridecaene-21,28-dione is O=C1C2=C(C(=O)c3ccccc31)C(c1ccc([N+](=O)[O-])cc1)c1c(c3ccccc3c3nc4ccccc4nc13)O2.
What is the InChIKey of 30-(4-nitrophenyl)-19-oxa-3,10-diazaheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(18),2,4,6,8,10,12,14,16,20(29),22,24,26-tridecaene-21,28-dione?
The InChIKey is YHJFPVJHDDYUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H17N3O5/c37-30-20-8-2-3-9-21(20)31(38)33-27(30)25(17-13-15-18(16-14-17)36(39)40)26-29-28(34-23-11-5-6-12-24(23)35-29)19-7-1-4-10-22(19)32(26)41-33/h1-16,25H.
What are the key properties of 30-(4-nitrophenyl)-19-oxa-3,10-diazaheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(18),2,4,6,8,10,12,14,16,20(29),22,24,26-tridecaene-21,28-dione?
30-(4-nitrophenyl)-19-oxa-3,10-diazaheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(18),2,4,6,8,10,12,14,16,20(29),22,24,26-tridecaene-21,28-dione has a molecular weight of 535.52 g/mol, XLogP of 6.70, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 30-(4-nitrophenyl)-19-oxa-3,10-diazaheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(18),2,4,6,8,10,12,14,16,20(29),22,24,26-tridecaene-21,28-dione is sourced from PubChem (CID 132820070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).