2-[(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-4H-1,3,4-thiadiazin-5-one

C21H21N5O5S — CID 69276651

IUPAC2-[(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-4H-1,3,4-thiadiazin-5-one
SMILESCOc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=NN(C1=NNC(=O)CS1)[C@H](C)C2
InChIInChI=1S/C21H21N5O5S/c1-12-8-14-9-17(30-2)18(31-3)10-16(14)20(13-4-6-15(7-5-13)26(28)29)24-25(12)21-23-22-19(27)11-32-21/h4-7,9-10,12H,8,11H2,1-3H3,(H,22,27)/t12-/m1/s1
InChIKeyTWUQGJCRXXSMLV-GFCCVEGCSA-N
MW455.50 g/mol
LogP2.74
Rot. Bonds4

About 2-[(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-4H-1,3,4-thiadiazin-5-one

2-[(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-4H-1,3,4-thiadiazin-5-one (PubChem CID 69276651) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is 2-[(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-4H-1,3,4-thiadiazin-5-one.

Molecular Properties

Compound Name2-[(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-4H-1,3,4-thiadiazin-5-one
PubChem CID69276651
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Name2-[(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-4H-1,3,4-thiadiazin-5-one
SMILESCOc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=NN(C1=NNC(=O)CS1)[C@H](C)C2
InChIInChI=1S/C21H21N5O5S/c1-12-8-14-9-17(30-2)18(31-3)10-16(14)20(13-4-6-15(7-5-13)26(28)29)24-25(12)21-23-22-19(27)11-32-21/h4-7,9-10,12H,8,11H2,1-3H3,(H,22,27)/t12-/m1/s1
InChIKeyTWUQGJCRXXSMLV-GFCCVEGCSA-N
XLogP2.74
TPSA118.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-[(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-4H-1,3,4-thiadiazin-5-one?
The IUPAC name of 2-[(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-4H-1,3,4-thiadiazin-5-one (CID 69276651) is 2-[(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-4H-1,3,4-thiadiazin-5-one.
What is the SMILES notation for 2-[(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-4H-1,3,4-thiadiazin-5-one?
The canonical SMILES for 2-[(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-4H-1,3,4-thiadiazin-5-one is COc1cc2c(cc1OC)C(c1ccc([N+](=O)[O-])cc1)=NN(C1=NNC(=O)CS1)[C@H](C)C2.
What is the InChIKey of 2-[(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-4H-1,3,4-thiadiazin-5-one?
The InChIKey is TWUQGJCRXXSMLV-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21N5O5S/c1-12-8-14-9-17(30-2)18(31-3)10-16(14)20(13-4-6-15(7-5-13)26(28)29)24-25(12)21-23-22-19(27)11-32-21/h4-7,9-10,12H,8,11H2,1-3H3,(H,22,27)/t12-/m1/s1.
What are the key properties of 2-[(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-4H-1,3,4-thiadiazin-5-one?
2-[(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-4H-1,3,4-thiadiazin-5-one has a molecular weight of 455.50 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-7,8-dimethoxy-4-methyl-1-(4-nitrophenyl)-4,5-dihydro-2,3-benzodiazepin-3-yl]-4H-1,3,4-thiadiazin-5-one is sourced from PubChem (CID 69276651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).