(7R)-2-amino-7-(3-methoxypropyl)-3-methyl-11-(3-methylsulfanylphenyl)-6,7-dihydro-5H-8,1,3-benzoxadiazecin-4-one

C23H29N3O3S — CID 143944417

IUPAC(7R)-2-amino-7-(3-methoxypropyl)-3-methyl-11-(3-methylsulfanylphenyl)-6,7-dihydro-5H-8,1,3-benzoxadiazecin-4-one
SMILESCOCCC[C@@H]1CCC(=O)N(C)/C(N)=N/c2cc(-c3cccc(SC)c3)ccc2O1
InChIInChI=1S/C23H29N3O3S/c1-26-22(27)12-10-18(7-5-13-28-2)29-21-11-9-17(15-20(21)25-23(26)24)16-6-4-8-19(14-16)30-3/h4,6,8-9,11,14-15,18H,5,7,10,12-13H2,1-3H3,(H2,24,25)/t18-/m1/s1
InChIKeyNWWKLPLHHPMMME-GOSISDBHSA-N
MW427.57 g/mol
LogP4.45
Rot. Bonds6

About (7R)-2-amino-7-(3-methoxypropyl)-3-methyl-11-(3-methylsulfanylphenyl)-6,7-dihydro-5H-8,1,3-benzoxadiazecin-4-one

(7R)-2-amino-7-(3-methoxypropyl)-3-methyl-11-(3-methylsulfanylphenyl)-6,7-dihydro-5H-8,1,3-benzoxadiazecin-4-one (PubChem CID 143944417) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is (7R)-2-amino-7-(3-methoxypropyl)-3-methyl-11-(3-methylsulfanylphenyl)-6,7-dihydro-5H-8,1,3-benzoxadiazecin-4-one.

Molecular Properties

Compound Name(7R)-2-amino-7-(3-methoxypropyl)-3-methyl-11-(3-methylsulfanylphenyl)-6,7-dihydro-5H-8,1,3-benzoxadiazecin-4-one
PubChem CID143944417
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name(7R)-2-amino-7-(3-methoxypropyl)-3-methyl-11-(3-methylsulfanylphenyl)-6,7-dihydro-5H-8,1,3-benzoxadiazecin-4-one
SMILESCOCCC[C@@H]1CCC(=O)N(C)/C(N)=N/c2cc(-c3cccc(SC)c3)ccc2O1
InChIInChI=1S/C23H29N3O3S/c1-26-22(27)12-10-18(7-5-13-28-2)29-21-11-9-17(15-20(21)25-23(26)24)16-6-4-8-19(14-16)30-3/h4,6,8-9,11,14-15,18H,5,7,10,12-13H2,1-3H3,(H2,24,25)/t18-/m1/s1
InChIKeyNWWKLPLHHPMMME-GOSISDBHSA-N
XLogP4.45
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-amino-7-(3-methoxypropyl)-3-methyl-11-(3-methylsulfanylphenyl)-6,7-dihydro-5H-8,1,3-benzoxadiazecin-4-one?
The IUPAC name of (7R)-2-amino-7-(3-methoxypropyl)-3-methyl-11-(3-methylsulfanylphenyl)-6,7-dihydro-5H-8,1,3-benzoxadiazecin-4-one (CID 143944417) is (7R)-2-amino-7-(3-methoxypropyl)-3-methyl-11-(3-methylsulfanylphenyl)-6,7-dihydro-5H-8,1,3-benzoxadiazecin-4-one.
What is the SMILES notation for (7R)-2-amino-7-(3-methoxypropyl)-3-methyl-11-(3-methylsulfanylphenyl)-6,7-dihydro-5H-8,1,3-benzoxadiazecin-4-one?
The canonical SMILES for (7R)-2-amino-7-(3-methoxypropyl)-3-methyl-11-(3-methylsulfanylphenyl)-6,7-dihydro-5H-8,1,3-benzoxadiazecin-4-one is COCCC[C@@H]1CCC(=O)N(C)/C(N)=N/c2cc(-c3cccc(SC)c3)ccc2O1.
What is the InChIKey of (7R)-2-amino-7-(3-methoxypropyl)-3-methyl-11-(3-methylsulfanylphenyl)-6,7-dihydro-5H-8,1,3-benzoxadiazecin-4-one?
The InChIKey is NWWKLPLHHPMMME-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-26-22(27)12-10-18(7-5-13-28-2)29-21-11-9-17(15-20(21)25-23(26)24)16-6-4-8-19(14-16)30-3/h4,6,8-9,11,14-15,18H,5,7,10,12-13H2,1-3H3,(H2,24,25)/t18-/m1/s1.
What are the key properties of (7R)-2-amino-7-(3-methoxypropyl)-3-methyl-11-(3-methylsulfanylphenyl)-6,7-dihydro-5H-8,1,3-benzoxadiazecin-4-one?
(7R)-2-amino-7-(3-methoxypropyl)-3-methyl-11-(3-methylsulfanylphenyl)-6,7-dihydro-5H-8,1,3-benzoxadiazecin-4-one has a molecular weight of 427.57 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-amino-7-(3-methoxypropyl)-3-methyl-11-(3-methylsulfanylphenyl)-6,7-dihydro-5H-8,1,3-benzoxadiazecin-4-one is sourced from PubChem (CID 143944417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).