(6aS,8E)-8-ethylidene-3-hydroxy-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C15H16N2O3 — CID 13195801

IUPAC(6aS,8E)-8-ethylidene-3-hydroxy-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC/C=C1\C[C@H]2C=Nc3cc(O)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C15H16N2O3/c1-3-9-4-10-7-16-12-6-13(18)14(20-2)5-11(12)15(19)17(10)8-9/h3,5-7,10,18H,4,8H2,1-2H3/b9-3+/t10-/m0/s1
InChIKeyMQCBKXNWUKLOOH-RZCNENHTSA-N
MW272.30 g/mol
LogP2.28
Rot. Bonds1

About (6aS,8E)-8-ethylidene-3-hydroxy-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS,8E)-8-ethylidene-3-hydroxy-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 13195801) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (6aS,8E)-8-ethylidene-3-hydroxy-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS,8E)-8-ethylidene-3-hydroxy-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID13195801
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(6aS,8E)-8-ethylidene-3-hydroxy-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC/C=C1\C[C@H]2C=Nc3cc(O)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C15H16N2O3/c1-3-9-4-10-7-16-12-6-13(18)14(20-2)5-11(12)15(19)17(10)8-9/h3,5-7,10,18H,4,8H2,1-2H3/b9-3+/t10-/m0/s1
InChIKeyMQCBKXNWUKLOOH-RZCNENHTSA-N
XLogP2.28
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-hydroxy-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS,8E)-8-ethylidene-3-hydroxy-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 13195801) is (6aS,8E)-8-ethylidene-3-hydroxy-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS,8E)-8-ethylidene-3-hydroxy-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS,8E)-8-ethylidene-3-hydroxy-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is C/C=C1\C[C@H]2C=Nc3cc(O)c(OC)cc3C(=O)N2C1.
What is the InChIKey of (6aS,8E)-8-ethylidene-3-hydroxy-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is MQCBKXNWUKLOOH-RZCNENHTSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-3-9-4-10-7-16-12-6-13(18)14(20-2)5-11(12)15(19)17(10)8-9/h3,5-7,10,18H,4,8H2,1-2H3/b9-3+/t10-/m0/s1.
What are the key properties of (6aS,8E)-8-ethylidene-3-hydroxy-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS,8E)-8-ethylidene-3-hydroxy-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 272.30 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8E)-8-ethylidene-3-hydroxy-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 13195801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).