(6aS,8E)-8-ethylidene-4-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C15H18N2O2 — CID 54764241

IUPAC(6aS,8E)-8-ethylidene-4-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC/C=C1\C[C@H]2CNc3c(OC)cccc3C(=O)N2C1
InChIInChI=1S/C15H18N2O2/c1-3-10-7-11-8-16-14-12(15(18)17(11)9-10)5-4-6-13(14)19-2/h3-6,11,16H,7-9H2,1-2H3/b10-3+/t11-/m0/s1
InChIKeyYZASJELCRXLHII-LFJXOHPOSA-N
MW258.32 g/mol
LogP2.28
Rot. Bonds1

About (6aS,8E)-8-ethylidene-4-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS,8E)-8-ethylidene-4-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 54764241) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (6aS,8E)-8-ethylidene-4-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS,8E)-8-ethylidene-4-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID54764241
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(6aS,8E)-8-ethylidene-4-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC/C=C1\C[C@H]2CNc3c(OC)cccc3C(=O)N2C1
InChIInChI=1S/C15H18N2O2/c1-3-10-7-11-8-16-14-12(15(18)17(11)9-10)5-4-6-13(14)19-2/h3-6,11,16H,7-9H2,1-2H3/b10-3+/t11-/m0/s1
InChIKeyYZASJELCRXLHII-LFJXOHPOSA-N
XLogP2.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS,8E)-8-ethylidene-4-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS,8E)-8-ethylidene-4-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 54764241) is (6aS,8E)-8-ethylidene-4-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS,8E)-8-ethylidene-4-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS,8E)-8-ethylidene-4-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is C/C=C1\C[C@H]2CNc3c(OC)cccc3C(=O)N2C1.
What is the InChIKey of (6aS,8E)-8-ethylidene-4-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is YZASJELCRXLHII-LFJXOHPOSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-10-7-11-8-16-14-12(15(18)17(11)9-10)5-4-6-13(14)19-2/h3-6,11,16H,7-9H2,1-2H3/b10-3+/t11-/m0/s1.
What are the key properties of (6aS,8E)-8-ethylidene-4-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS,8E)-8-ethylidene-4-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 258.32 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8E)-8-ethylidene-4-methoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 54764241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).