(6aS)-2-methoxy-8-methylidene-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-1,3-diol

C14H16N2O3 — CID 123920460

IUPAC(6aS)-2-methoxy-8-methylidene-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-1,3-diol
SMILESC=C1C[C@H]2C=Nc3cc(O)c(OC)c(O)c3CN2C1
InChIInChI=1S/C14H16N2O3/c1-8-3-9-5-15-11-4-12(17)14(19-2)13(18)10(11)7-16(9)6-8/h4-5,9,17-18H,1,3,6-7H2,2H3/t9-/m0/s1
InChIKeyLSEACTFNRWOCLT-VIFPVBQESA-N
MW260.29 g/mol
LogP1.95
Rot. Bonds1

About (6aS)-2-methoxy-8-methylidene-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-1,3-diol

(6aS)-2-methoxy-8-methylidene-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-1,3-diol (PubChem CID 123920460) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (6aS)-2-methoxy-8-methylidene-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-1,3-diol.

Molecular Properties

Compound Name(6aS)-2-methoxy-8-methylidene-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-1,3-diol
PubChem CID123920460
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(6aS)-2-methoxy-8-methylidene-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-1,3-diol
SMILESC=C1C[C@H]2C=Nc3cc(O)c(OC)c(O)c3CN2C1
InChIInChI=1S/C14H16N2O3/c1-8-3-9-5-15-11-4-12(17)14(19-2)13(18)10(11)7-16(9)6-8/h4-5,9,17-18H,1,3,6-7H2,2H3/t9-/m0/s1
InChIKeyLSEACTFNRWOCLT-VIFPVBQESA-N
XLogP1.95
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-8-methylidene-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-1,3-diol?
The IUPAC name of (6aS)-2-methoxy-8-methylidene-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-1,3-diol (CID 123920460) is (6aS)-2-methoxy-8-methylidene-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-1,3-diol.
What is the SMILES notation for (6aS)-2-methoxy-8-methylidene-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-1,3-diol?
The canonical SMILES for (6aS)-2-methoxy-8-methylidene-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-1,3-diol is C=C1C[C@H]2C=Nc3cc(O)c(OC)c(O)c3CN2C1.
What is the InChIKey of (6aS)-2-methoxy-8-methylidene-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-1,3-diol?
The InChIKey is LSEACTFNRWOCLT-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16N2O3/c1-8-3-9-5-15-11-4-12(17)14(19-2)13(18)10(11)7-16(9)6-8/h4-5,9,17-18H,1,3,6-7H2,2H3/t9-/m0/s1.
What are the key properties of (6aS)-2-methoxy-8-methylidene-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-1,3-diol?
(6aS)-2-methoxy-8-methylidene-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-1,3-diol has a molecular weight of 260.29 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-methoxy-8-methylidene-6a,7,9,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-1,3-diol is sourced from PubChem (CID 123920460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).