(3aR)-8-methoxy-1,3,3a,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-7,10-diol

C12H14N2O4 — CID 126489188

IUPAC(3aR)-8-methoxy-1,3,3a,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-7,10-diol
SMILESCOc1cc2c(cc1O)N=C[C@@H]1COCN1C2O
InChIInChI=1S/C12H14N2O4/c1-17-11-2-8-9(3-10(11)15)13-4-7-5-18-6-14(7)12(8)16/h2-4,7,12,15-16H,5-6H2,1H3/t7-,12?/m1/s1
InChIKeyWWFNCNSKEQAJRW-OJYJAAIMSA-N
MW250.25 g/mol
LogP0.77
Rot. Bonds1

About (3aR)-8-methoxy-1,3,3a,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-7,10-diol

(3aR)-8-methoxy-1,3,3a,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-7,10-diol (PubChem CID 126489188) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (3aR)-8-methoxy-1,3,3a,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-7,10-diol.

Molecular Properties

Compound Name(3aR)-8-methoxy-1,3,3a,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-7,10-diol
PubChem CID126489188
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(3aR)-8-methoxy-1,3,3a,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-7,10-diol
SMILESCOc1cc2c(cc1O)N=C[C@@H]1COCN1C2O
InChIInChI=1S/C12H14N2O4/c1-17-11-2-8-9(3-10(11)15)13-4-7-5-18-6-14(7)12(8)16/h2-4,7,12,15-16H,5-6H2,1H3/t7-,12?/m1/s1
InChIKeyWWFNCNSKEQAJRW-OJYJAAIMSA-N
XLogP0.77
TPSA74.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR)-8-methoxy-1,3,3a,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-7,10-diol?
The IUPAC name of (3aR)-8-methoxy-1,3,3a,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-7,10-diol (CID 126489188) is (3aR)-8-methoxy-1,3,3a,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-7,10-diol.
What is the SMILES notation for (3aR)-8-methoxy-1,3,3a,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-7,10-diol?
The canonical SMILES for (3aR)-8-methoxy-1,3,3a,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-7,10-diol is COc1cc2c(cc1O)N=C[C@@H]1COCN1C2O.
What is the InChIKey of (3aR)-8-methoxy-1,3,3a,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-7,10-diol?
The InChIKey is WWFNCNSKEQAJRW-OJYJAAIMSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-17-11-2-8-9(3-10(11)15)13-4-7-5-18-6-14(7)12(8)16/h2-4,7,12,15-16H,5-6H2,1H3/t7-,12?/m1/s1.
What are the key properties of (3aR)-8-methoxy-1,3,3a,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-7,10-diol?
(3aR)-8-methoxy-1,3,3a,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-7,10-diol has a molecular weight of 250.25 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-8-methoxy-1,3,3a,10-tetrahydro-[1,3]oxazolo[4,3-c][1,4]benzodiazepine-7,10-diol is sourced from PubChem (CID 126489188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).