10-(4-hydroxy-3,5-dimethoxyphenyl)-16-(4-nitroanilino)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one

C27H24N4O7 — CID 3692286

IUPAC10-(4-hydroxy-3,5-dimethoxyphenyl)-16-(4-nitroanilino)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one
SMILESCOc1cc(C2c3[nH]c4ccccc4c3C(Nc3ccc([N+](=O)[O-])cc3)C3COC(=O)N23)cc(OC)c1O
InChIInChI=1S/C27H24N4O7/c1-36-20-11-14(12-21(37-2)26(20)32)25-24-22(17-5-3-4-6-18(17)29-24)23(19-13-38-27(33)30(19)25)28-15-7-9-16(10-8-15)31(34)35/h3-12,19,23,25,28-29,32H,13H2,1-2H3
InChIKeyMZISFSFXJZIGGY-UHFFFAOYSA-N
MW516.51 g/mol
LogP4.88
Rot. Bonds6

About 10-(4-hydroxy-3,5-dimethoxyphenyl)-16-(4-nitroanilino)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one

10-(4-hydroxy-3,5-dimethoxyphenyl)-16-(4-nitroanilino)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one (PubChem CID 3692286) has the molecular formula C27H24N4O7 and a molecular weight of 516.51 g/mol. Its IUPAC name is 10-(4-hydroxy-3,5-dimethoxyphenyl)-16-(4-nitroanilino)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one.

Molecular Properties

Compound Name10-(4-hydroxy-3,5-dimethoxyphenyl)-16-(4-nitroanilino)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one
PubChem CID3692286
Molecular FormulaC27H24N4O7
Molecular Weight516.51 g/mol
Exact Mass516.16
IUPAC Name10-(4-hydroxy-3,5-dimethoxyphenyl)-16-(4-nitroanilino)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one
SMILESCOc1cc(C2c3[nH]c4ccccc4c3C(Nc3ccc([N+](=O)[O-])cc3)C3COC(=O)N23)cc(OC)c1O
InChIInChI=1S/C27H24N4O7/c1-36-20-11-14(12-21(37-2)26(20)32)25-24-22(17-5-3-4-6-18(17)29-24)23(19-13-38-27(33)30(19)25)28-15-7-9-16(10-8-15)31(34)35/h3-12,19,23,25,28-29,32H,13H2,1-2H3
InChIKeyMZISFSFXJZIGGY-UHFFFAOYSA-N
XLogP4.88
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(4-hydroxy-3,5-dimethoxyphenyl)-16-(4-nitroanilino)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one?
The IUPAC name of 10-(4-hydroxy-3,5-dimethoxyphenyl)-16-(4-nitroanilino)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one (CID 3692286) is 10-(4-hydroxy-3,5-dimethoxyphenyl)-16-(4-nitroanilino)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one.
What is the SMILES notation for 10-(4-hydroxy-3,5-dimethoxyphenyl)-16-(4-nitroanilino)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one?
The canonical SMILES for 10-(4-hydroxy-3,5-dimethoxyphenyl)-16-(4-nitroanilino)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one is COc1cc(C2c3[nH]c4ccccc4c3C(Nc3ccc([N+](=O)[O-])cc3)C3COC(=O)N23)cc(OC)c1O.
What is the InChIKey of 10-(4-hydroxy-3,5-dimethoxyphenyl)-16-(4-nitroanilino)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one?
The InChIKey is MZISFSFXJZIGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O7/c1-36-20-11-14(12-21(37-2)26(20)32)25-24-22(17-5-3-4-6-18(17)29-24)23(19-13-38-27(33)30(19)25)28-15-7-9-16(10-8-15)31(34)35/h3-12,19,23,25,28-29,32H,13H2,1-2H3.
What are the key properties of 10-(4-hydroxy-3,5-dimethoxyphenyl)-16-(4-nitroanilino)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one?
10-(4-hydroxy-3,5-dimethoxyphenyl)-16-(4-nitroanilino)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one has a molecular weight of 516.51 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-hydroxy-3,5-dimethoxyphenyl)-16-(4-nitroanilino)-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one is sourced from PubChem (CID 3692286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).