6,11-dihydroxy-12-(4-methoxyphenyl)-13H-naphtho[6,7-b][1,4]benzoxazepine-7,10-dione

C24H17NO6 — CID 174060915

IUPAC6,11-dihydroxy-12-(4-methoxyphenyl)-13H-naphtho[6,7-b][1,4]benzoxazepine-7,10-dione
SMILESCOc1ccc(N2Cc3ccccc3Oc3c(O)c4c(c(O)c32)C(=O)C=CC4=O)cc1
InChIInChI=1S/C24H17NO6/c1-30-15-8-6-14(7-9-15)25-12-13-4-2-3-5-18(13)31-24-21(25)22(28)19-16(26)10-11-17(27)20(19)23(24)29/h2-11,28-29H,12H2,1H3
InChIKeySBWDGEYHXMCHCY-UHFFFAOYSA-N
MW415.40 g/mol
LogP4.49
Rot. Bonds2

About 6,11-dihydroxy-12-(4-methoxyphenyl)-13H-naphtho[6,7-b][1,4]benzoxazepine-7,10-dione

6,11-dihydroxy-12-(4-methoxyphenyl)-13H-naphtho[6,7-b][1,4]benzoxazepine-7,10-dione (PubChem CID 174060915) has the molecular formula C24H17NO6 and a molecular weight of 415.40 g/mol. Its IUPAC name is 6,11-dihydroxy-12-(4-methoxyphenyl)-13H-naphtho[6,7-b][1,4]benzoxazepine-7,10-dione.

Molecular Properties

Compound Name6,11-dihydroxy-12-(4-methoxyphenyl)-13H-naphtho[6,7-b][1,4]benzoxazepine-7,10-dione
PubChem CID174060915
Molecular FormulaC24H17NO6
Molecular Weight415.40 g/mol
Exact Mass415.11
IUPAC Name6,11-dihydroxy-12-(4-methoxyphenyl)-13H-naphtho[6,7-b][1,4]benzoxazepine-7,10-dione
SMILESCOc1ccc(N2Cc3ccccc3Oc3c(O)c4c(c(O)c32)C(=O)C=CC4=O)cc1
InChIInChI=1S/C24H17NO6/c1-30-15-8-6-14(7-9-15)25-12-13-4-2-3-5-18(13)31-24-21(25)22(28)19-16(26)10-11-17(27)20(19)23(24)29/h2-11,28-29H,12H2,1H3
InChIKeySBWDGEYHXMCHCY-UHFFFAOYSA-N
XLogP4.49
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,11-dihydroxy-12-(4-methoxyphenyl)-13H-naphtho[6,7-b][1,4]benzoxazepine-7,10-dione?
The IUPAC name of 6,11-dihydroxy-12-(4-methoxyphenyl)-13H-naphtho[6,7-b][1,4]benzoxazepine-7,10-dione (CID 174060915) is 6,11-dihydroxy-12-(4-methoxyphenyl)-13H-naphtho[6,7-b][1,4]benzoxazepine-7,10-dione.
What is the SMILES notation for 6,11-dihydroxy-12-(4-methoxyphenyl)-13H-naphtho[6,7-b][1,4]benzoxazepine-7,10-dione?
The canonical SMILES for 6,11-dihydroxy-12-(4-methoxyphenyl)-13H-naphtho[6,7-b][1,4]benzoxazepine-7,10-dione is COc1ccc(N2Cc3ccccc3Oc3c(O)c4c(c(O)c32)C(=O)C=CC4=O)cc1.
What is the InChIKey of 6,11-dihydroxy-12-(4-methoxyphenyl)-13H-naphtho[6,7-b][1,4]benzoxazepine-7,10-dione?
The InChIKey is SBWDGEYHXMCHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO6/c1-30-15-8-6-14(7-9-15)25-12-13-4-2-3-5-18(13)31-24-21(25)22(28)19-16(26)10-11-17(27)20(19)23(24)29/h2-11,28-29H,12H2,1H3.
What are the key properties of 6,11-dihydroxy-12-(4-methoxyphenyl)-13H-naphtho[6,7-b][1,4]benzoxazepine-7,10-dione?
6,11-dihydroxy-12-(4-methoxyphenyl)-13H-naphtho[6,7-b][1,4]benzoxazepine-7,10-dione has a molecular weight of 415.40 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dihydroxy-12-(4-methoxyphenyl)-13H-naphtho[6,7-b][1,4]benzoxazepine-7,10-dione is sourced from PubChem (CID 174060915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).