14-[(2-nitrophenyl)methyl]-12-oxa-14-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione

C26H18N2O5 — CID 135799989

IUPAC14-[(2-nitrophenyl)methyl]-12-oxa-14-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione
SMILESO=C1C2=C(C(=O)c3ccccc31)C1CC(O2)N(Cc2ccccc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C26H18N2O5/c29-24-17-9-2-3-10-18(17)25(30)26-23(24)19-13-22(33-26)27(21-12-6-4-8-16(19)21)14-15-7-1-5-11-20(15)28(31)32/h1-12,19,22H,13-14H2
InChIKeyTVNUTQIQNKYMSL-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.78
Rot. Bonds3

About 14-[(2-nitrophenyl)methyl]-12-oxa-14-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione

14-[(2-nitrophenyl)methyl]-12-oxa-14-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione (PubChem CID 135799989) has the molecular formula C26H18N2O5 and a molecular weight of 438.44 g/mol. Its IUPAC name is 14-[(2-nitrophenyl)methyl]-12-oxa-14-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione.

Molecular Properties

Compound Name14-[(2-nitrophenyl)methyl]-12-oxa-14-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione
PubChem CID135799989
Molecular FormulaC26H18N2O5
Molecular Weight438.44 g/mol
Exact Mass438.12
IUPAC Name14-[(2-nitrophenyl)methyl]-12-oxa-14-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione
SMILESO=C1C2=C(C(=O)c3ccccc31)C1CC(O2)N(Cc2ccccc2[N+](=O)[O-])c2ccccc21
InChIInChI=1S/C26H18N2O5/c29-24-17-9-2-3-10-18(17)25(30)26-23(24)19-13-22(33-26)27(21-12-6-4-8-16(19)21)14-15-7-1-5-11-20(15)28(31)32/h1-12,19,22H,13-14H2
InChIKeyTVNUTQIQNKYMSL-UHFFFAOYSA-N
XLogP4.78
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 14-[(2-nitrophenyl)methyl]-12-oxa-14-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 14-[(2-nitrophenyl)methyl]-12-oxa-14-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione?
The IUPAC name of 14-[(2-nitrophenyl)methyl]-12-oxa-14-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione (CID 135799989) is 14-[(2-nitrophenyl)methyl]-12-oxa-14-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione.
What is the SMILES notation for 14-[(2-nitrophenyl)methyl]-12-oxa-14-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione?
The canonical SMILES for 14-[(2-nitrophenyl)methyl]-12-oxa-14-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione is O=C1C2=C(C(=O)c3ccccc31)C1CC(O2)N(Cc2ccccc2[N+](=O)[O-])c2ccccc21.
What is the InChIKey of 14-[(2-nitrophenyl)methyl]-12-oxa-14-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione?
The InChIKey is TVNUTQIQNKYMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O5/c29-24-17-9-2-3-10-18(17)25(30)26-23(24)19-13-22(33-26)27(21-12-6-4-8-16(19)21)14-15-7-1-5-11-20(15)28(31)32/h1-12,19,22H,13-14H2.
What are the key properties of 14-[(2-nitrophenyl)methyl]-12-oxa-14-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione?
14-[(2-nitrophenyl)methyl]-12-oxa-14-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione has a molecular weight of 438.44 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(2-nitrophenyl)methyl]-12-oxa-14-azapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),4,6,8,15,17,19-heptaene-3,10-dione is sourced from PubChem (CID 135799989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).