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

C28H21F3N4O5 — CID 69218757

IUPAC9-(3-methoxy-4-nitrophenyl)-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(CCn4cc(C(F)(F)F)ccc4=O)cc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C28H21F3N4O5/c1-40-25-14-18(4-8-24(25)35(38)39)17-3-6-20-22(13-17)32-21-7-2-16(12-23(21)33-27(20)37)10-11-34-15-19(28(29,30)31)5-9-26(34)36/h2-9,12-15,32H,10-11H2,1H3,(H,33,37)
InChIKeyUITKTIIVWNHOPC-UHFFFAOYSA-N
MW550.49 g/mol
LogP6.00
Rot. Bonds6

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

9-(3-methoxy-4-nitrophenyl)-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (PubChem CID 69218757) has the molecular formula C28H21F3N4O5 and a molecular weight of 550.49 g/mol. Its IUPAC name is 9-(3-methoxy-4-nitrophenyl)-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name9-(3-methoxy-4-nitrophenyl)-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
PubChem CID69218757
Molecular FormulaC28H21F3N4O5
Molecular Weight550.49 g/mol
Exact Mass550.15
IUPAC Name9-(3-methoxy-4-nitrophenyl)-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(-c2ccc3c(c2)Nc2ccc(CCn4cc(C(F)(F)F)ccc4=O)cc2NC3=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C28H21F3N4O5/c1-40-25-14-18(4-8-24(25)35(38)39)17-3-6-20-22(13-17)32-21-7-2-16(12-23(21)33-27(20)37)10-11-34-15-19(28(29,30)31)5-9-26(34)36/h2-9,12-15,32H,10-11H2,1H3,(H,33,37)
InChIKeyUITKTIIVWNHOPC-UHFFFAOYSA-N
XLogP6.00
TPSA115.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.49
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 9-(3-methoxy-4-nitrophenyl)-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 9-(3-methoxy-4-nitrophenyl)-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one (CID 69218757) is 9-(3-methoxy-4-nitrophenyl)-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 9-(3-methoxy-4-nitrophenyl)-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 9-(3-methoxy-4-nitrophenyl)-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is COc1cc(-c2ccc3c(c2)Nc2ccc(CCn4cc(C(F)(F)F)ccc4=O)cc2NC3=O)ccc1[N+](=O)[O-].
What is the InChIKey of 9-(3-methoxy-4-nitrophenyl)-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
The InChIKey is UITKTIIVWNHOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O5/c1-40-25-14-18(4-8-24(25)35(38)39)17-3-6-20-22(13-17)32-21-7-2-16(12-23(21)33-27(20)37)10-11-34-15-19(28(29,30)31)5-9-26(34)36/h2-9,12-15,32H,10-11H2,1H3,(H,33,37).
What are the key properties of 9-(3-methoxy-4-nitrophenyl)-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one?
9-(3-methoxy-4-nitrophenyl)-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one has a molecular weight of 550.49 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxy-4-nitrophenyl)-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]ethyl]-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 69218757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).