3-hydroxy-2-methoxy-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

C21H17N3O6 — CID 69219714

IUPAC3-hydroxy-2-methoxy-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1O)NC(=O)c1ccc(-c3ccc([N+](=O)[O-])c(OC)c3)cc1N2
InChIInChI=1S/C21H17N3O6/c1-29-19-8-12(4-6-17(19)24(27)28)11-3-5-13-14(7-11)22-16-10-20(30-2)18(25)9-15(16)23-21(13)26/h3-10,22,25H,1-2H3,(H,23,26)
InChIKeyJXXBUOGZFMBTRT-UHFFFAOYSA-N
MW407.38 g/mol
LogP4.29
Rot. Bonds4

About 3-hydroxy-2-methoxy-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one

3-hydroxy-2-methoxy-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69219714) has the molecular formula C21H17N3O6 and a molecular weight of 407.38 g/mol. Its IUPAC name is 3-hydroxy-2-methoxy-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3-hydroxy-2-methoxy-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID69219714
Molecular FormulaC21H17N3O6
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name3-hydroxy-2-methoxy-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1O)NC(=O)c1ccc(-c3ccc([N+](=O)[O-])c(OC)c3)cc1N2
InChIInChI=1S/C21H17N3O6/c1-29-19-8-12(4-6-17(19)24(27)28)11-3-5-13-14(7-11)22-16-10-20(30-2)18(25)9-15(16)23-21(13)26/h3-10,22,25H,1-2H3,(H,23,26)
InChIKeyJXXBUOGZFMBTRT-UHFFFAOYSA-N
XLogP4.29
TPSA122.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-hydroxypropyl)-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69219496
9-(3-methoxy-4-nitrophenyl)-3-(2-oxopropyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69218447
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]methanesulfonamide
CID 10479114
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide
CID 154074088
3-methoxy-9-(3-methoxy-4-nitrophenyl)-2-[(3-methylimidazol-4-yl)methoxy]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69219792
3-chloro-1-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]propane-1-sulfonamide
CID 69226990
3-chloro-3-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-2-yl]propane-1-sulfonamide
CID 69227995
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]thiophene-3-carboxamide
CID 69218732
(2S)-N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-5-oxopyrrolidine-2-carboxamide
CID 69438204
9-(3-methoxy-4-nitrophenyl)-3-(morpholin-4-ylmethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 69218861
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-1,3-thiazole-4-carboxamide
CID 69216958
N-[9-(3-methoxy-4-nitrophenyl)-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 69216381

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methoxy-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3-hydroxy-2-methoxy-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 69219714) is 3-hydroxy-2-methoxy-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3-hydroxy-2-methoxy-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3-hydroxy-2-methoxy-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is COc1cc2c(cc1O)NC(=O)c1ccc(-c3ccc([N+](=O)[O-])c(OC)c3)cc1N2.
What is the InChIKey of 3-hydroxy-2-methoxy-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is JXXBUOGZFMBTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O6/c1-29-19-8-12(4-6-17(19)24(27)28)11-3-5-13-14(7-11)22-16-10-20(30-2)18(25)9-15(16)23-21(13)26/h3-10,22,25H,1-2H3,(H,23,26).
What are the key properties of 3-hydroxy-2-methoxy-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
3-hydroxy-2-methoxy-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 407.38 g/mol, XLogP of 4.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methoxy-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 69219714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).