(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3,11-diol

C13H16N2O3 — CID 11242092

IUPAC(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3,11-diol
SMILESCOc1cc2c(cc1O)N=C[C@@H]1CCCN1C2O
InChIInChI=1S/C13H16N2O3/c1-18-12-5-9-10(6-11(12)16)14-7-8-3-2-4-15(8)13(9)17/h5-8,13,16-17H,2-4H2,1H3/t8-,13?/m0/s1
InChIKeyLRBLTRLDWIORJQ-OADYLZGLSA-N
MW248.28 g/mol
LogP1.57
Rot. Bonds1

About (6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3,11-diol

(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3,11-diol (PubChem CID 11242092) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3,11-diol.

Molecular Properties

Compound Name(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3,11-diol
PubChem CID11242092
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3,11-diol
SMILESCOc1cc2c(cc1O)N=C[C@@H]1CCCN1C2O
InChIInChI=1S/C13H16N2O3/c1-18-12-5-9-10(6-11(12)16)14-7-8-3-2-4-15(8)13(9)17/h5-8,13,16-17H,2-4H2,1H3/t8-,13?/m0/s1
InChIKeyLRBLTRLDWIORJQ-OADYLZGLSA-N
XLogP1.57
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3,11-diol?
The IUPAC name of (6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3,11-diol (CID 11242092) is (6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3,11-diol.
What is the SMILES notation for (6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3,11-diol?
The canonical SMILES for (6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3,11-diol is COc1cc2c(cc1O)N=C[C@@H]1CCCN1C2O.
What is the InChIKey of (6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3,11-diol?
The InChIKey is LRBLTRLDWIORJQ-OADYLZGLSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-18-12-5-9-10(6-11(12)16)14-7-8-3-2-4-15(8)13(9)17/h5-8,13,16-17H,2-4H2,1H3/t8-,13?/m0/s1.
What are the key properties of (6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3,11-diol?
(6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3,11-diol has a molecular weight of 248.28 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-methoxy-7,8,9,11-tetrahydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepine-3,11-diol is sourced from PubChem (CID 11242092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).