methyl 4-(6,11-dihydroxy-7,10-dioxo-13H-naphtho[2,3-b][1,4]benzoxazepin-12-yl)benzoate

C25H17NO7 — CID 174060917

IUPACmethyl 4-(6,11-dihydroxy-7,10-dioxo-13H-naphtho[2,3-b][1,4]benzoxazepin-12-yl)benzoate
SMILESCOC(=O)c1ccc(N2Cc3ccccc3Oc3c(O)c4c(c(O)c32)C(=O)C=CC4=O)cc1
InChIInChI=1S/C25H17NO7/c1-32-25(31)13-6-8-15(9-7-13)26-12-14-4-2-3-5-18(14)33-24-21(26)22(29)19-16(27)10-11-17(28)20(19)23(24)30/h2-11,29-30H,12H2,1H3
InChIKeyGRZMDSKWOJBOPL-UHFFFAOYSA-N
MW443.41 g/mol
LogP4.26
Rot. Bonds2

About methyl 4-(6,11-dihydroxy-7,10-dioxo-13H-naphtho[2,3-b][1,4]benzoxazepin-12-yl)benzoate

methyl 4-(6,11-dihydroxy-7,10-dioxo-13H-naphtho[2,3-b][1,4]benzoxazepin-12-yl)benzoate (PubChem CID 174060917) has the molecular formula C25H17NO7 and a molecular weight of 443.41 g/mol. Its IUPAC name is methyl 4-(6,11-dihydroxy-7,10-dioxo-13H-naphtho[2,3-b][1,4]benzoxazepin-12-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6,11-dihydroxy-7,10-dioxo-13H-naphtho[2,3-b][1,4]benzoxazepin-12-yl)benzoate
PubChem CID174060917
Molecular FormulaC25H17NO7
Molecular Weight443.41 g/mol
Exact Mass443.10
IUPAC Namemethyl 4-(6,11-dihydroxy-7,10-dioxo-13H-naphtho[2,3-b][1,4]benzoxazepin-12-yl)benzoate
SMILESCOC(=O)c1ccc(N2Cc3ccccc3Oc3c(O)c4c(c(O)c32)C(=O)C=CC4=O)cc1
InChIInChI=1S/C25H17NO7/c1-32-25(31)13-6-8-15(9-7-13)26-12-14-4-2-3-5-18(14)33-24-21(26)22(29)19-16(27)10-11-17(28)20(19)23(24)30/h2-11,29-30H,12H2,1H3
InChIKeyGRZMDSKWOJBOPL-UHFFFAOYSA-N
XLogP4.26
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze methyl 4-(6,11-dihydroxy-7,10-dioxo-13H-naphtho[2,3-b][1,4]benzoxazepin-12-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6,11-dihydroxy-7,10-dioxo-13H-naphtho[2,3-b][1,4]benzoxazepin-12-yl)benzoate?
The IUPAC name of methyl 4-(6,11-dihydroxy-7,10-dioxo-13H-naphtho[2,3-b][1,4]benzoxazepin-12-yl)benzoate (CID 174060917) is methyl 4-(6,11-dihydroxy-7,10-dioxo-13H-naphtho[2,3-b][1,4]benzoxazepin-12-yl)benzoate.
What is the SMILES notation for methyl 4-(6,11-dihydroxy-7,10-dioxo-13H-naphtho[2,3-b][1,4]benzoxazepin-12-yl)benzoate?
The canonical SMILES for methyl 4-(6,11-dihydroxy-7,10-dioxo-13H-naphtho[2,3-b][1,4]benzoxazepin-12-yl)benzoate is COC(=O)c1ccc(N2Cc3ccccc3Oc3c(O)c4c(c(O)c32)C(=O)C=CC4=O)cc1.
What is the InChIKey of methyl 4-(6,11-dihydroxy-7,10-dioxo-13H-naphtho[2,3-b][1,4]benzoxazepin-12-yl)benzoate?
The InChIKey is GRZMDSKWOJBOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO7/c1-32-25(31)13-6-8-15(9-7-13)26-12-14-4-2-3-5-18(14)33-24-21(26)22(29)19-16(27)10-11-17(28)20(19)23(24)30/h2-11,29-30H,12H2,1H3.
What are the key properties of methyl 4-(6,11-dihydroxy-7,10-dioxo-13H-naphtho[2,3-b][1,4]benzoxazepin-12-yl)benzoate?
methyl 4-(6,11-dihydroxy-7,10-dioxo-13H-naphtho[2,3-b][1,4]benzoxazepin-12-yl)benzoate has a molecular weight of 443.41 g/mol, XLogP of 4.26, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6,11-dihydroxy-7,10-dioxo-13H-naphtho[2,3-b][1,4]benzoxazepin-12-yl)benzoate is sourced from PubChem (CID 174060917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).