5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-8-nitro-3,4a-dihydro-2H-pyrazino[2,3-b][1,4]benzodiazepin-6-one

C20H20FN5O4 — CID 166635223

IUPAC5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-8-nitro-3,4a-dihydro-2H-pyrazino[2,3-b][1,4]benzodiazepin-6-one
SMILESCOc1ccc(N2C(=O)c3cc([N+](=O)[O-])ccc3N=C3C2N(C)CCN3C)cc1F
InChIInChI=1S/C20H20FN5O4/c1-23-8-9-24(2)19-18(23)22-16-6-4-13(26(28)29)10-14(16)20(27)25(19)12-5-7-17(30-3)15(21)11-12/h4-7,10-11,19H,8-9H2,1-3H3
InChIKeyITIBMENSRFHFIY-UHFFFAOYSA-N
MW413.41 g/mol
LogP2.64
Rot. Bonds3

About 5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-8-nitro-3,4a-dihydro-2H-pyrazino[2,3-b][1,4]benzodiazepin-6-one

5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-8-nitro-3,4a-dihydro-2H-pyrazino[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 166635223) has the molecular formula C20H20FN5O4 and a molecular weight of 413.41 g/mol. Its IUPAC name is 5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-8-nitro-3,4a-dihydro-2H-pyrazino[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-8-nitro-3,4a-dihydro-2H-pyrazino[2,3-b][1,4]benzodiazepin-6-one
PubChem CID166635223
Molecular FormulaC20H20FN5O4
Molecular Weight413.41 g/mol
Exact Mass413.15
IUPAC Name5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-8-nitro-3,4a-dihydro-2H-pyrazino[2,3-b][1,4]benzodiazepin-6-one
SMILESCOc1ccc(N2C(=O)c3cc([N+](=O)[O-])ccc3N=C3C2N(C)CCN3C)cc1F
InChIInChI=1S/C20H20FN5O4/c1-23-8-9-24(2)19-18(23)22-16-6-4-13(26(28)29)10-14(16)20(27)25(19)12-5-7-17(30-3)15(21)11-12/h4-7,10-11,19H,8-9H2,1-3H3
InChIKeyITIBMENSRFHFIY-UHFFFAOYSA-N
XLogP2.64
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.64
H-Bond Donors ≤ 50
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 5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-8-nitro-3,4a-dihydro-2H-pyrazino[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-8-nitro-3,4a-dihydro-2H-pyrazino[2,3-b][1,4]benzodiazepin-6-one (CID 166635223) is 5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-8-nitro-3,4a-dihydro-2H-pyrazino[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-8-nitro-3,4a-dihydro-2H-pyrazino[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-8-nitro-3,4a-dihydro-2H-pyrazino[2,3-b][1,4]benzodiazepin-6-one is COc1ccc(N2C(=O)c3cc([N+](=O)[O-])ccc3N=C3C2N(C)CCN3C)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-8-nitro-3,4a-dihydro-2H-pyrazino[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is ITIBMENSRFHFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4/c1-23-8-9-24(2)19-18(23)22-16-6-4-13(26(28)29)10-14(16)20(27)25(19)12-5-7-17(30-3)15(21)11-12/h4-7,10-11,19H,8-9H2,1-3H3.
What are the key properties of 5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-8-nitro-3,4a-dihydro-2H-pyrazino[2,3-b][1,4]benzodiazepin-6-one?
5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-8-nitro-3,4a-dihydro-2H-pyrazino[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 413.41 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methoxyphenyl)-1,4-dimethyl-8-nitro-3,4a-dihydro-2H-pyrazino[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 166635223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).