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

C14H16N2O2 — CID 42639503

IUPAC(6R,6aS,8E)-8-ethylidene-6-hydroxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC/C=C1\C[C@H]2[C@@H](O)Nc3ccccc3C(=O)N2C1
InChIInChI=1S/C14H16N2O2/c1-2-9-7-12-13(17)15-11-6-4-3-5-10(11)14(18)16(12)8-9/h2-6,12-13,15,17H,7-8H2,1H3/b9-2+/t12-,13+/m0/s1
InChIKeyULQQQQMOGBDJEB-PHVGEZJSSA-N
MW244.29 g/mol
LogP1.59
Rot. Bonds

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

(6R,6aS,8E)-8-ethylidene-6-hydroxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 42639503) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (6R,6aS,8E)-8-ethylidene-6-hydroxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6R,6aS,8E)-8-ethylidene-6-hydroxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID42639503
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(6R,6aS,8E)-8-ethylidene-6-hydroxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC/C=C1\C[C@H]2[C@@H](O)Nc3ccccc3C(=O)N2C1
InChIInChI=1S/C14H16N2O2/c1-2-9-7-12-13(17)15-11-6-4-3-5-10(11)14(18)16(12)8-9/h2-6,12-13,15,17H,7-8H2,1H3/b9-2+/t12-,13+/m0/s1
InChIKeyULQQQQMOGBDJEB-PHVGEZJSSA-N
XLogP1.59
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
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 (6R,6aS,8E)-8-ethylidene-6-hydroxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6R,6aS,8E)-8-ethylidene-6-hydroxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 42639503) is (6R,6aS,8E)-8-ethylidene-6-hydroxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6R,6aS,8E)-8-ethylidene-6-hydroxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6R,6aS,8E)-8-ethylidene-6-hydroxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is C/C=C1\C[C@H]2[C@@H](O)Nc3ccccc3C(=O)N2C1.
What is the InChIKey of (6R,6aS,8E)-8-ethylidene-6-hydroxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is ULQQQQMOGBDJEB-PHVGEZJSSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-9-7-12-13(17)15-11-6-4-3-5-10(11)14(18)16(12)8-9/h2-6,12-13,15,17H,7-8H2,1H3/b9-2+/t12-,13+/m0/s1.
What are the key properties of (6R,6aS,8E)-8-ethylidene-6-hydroxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6R,6aS,8E)-8-ethylidene-6-hydroxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 244.29 g/mol, XLogP of 1.59, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,6aS,8E)-8-ethylidene-6-hydroxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 42639503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).