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

C16H20N2O2 — CID 54764239

IUPAC(6aS,8E)-4-methoxy-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCC/C=C1\C[C@H]2CNc3c(OC)cccc3C(=O)N2C1
InChIInChI=1S/C16H20N2O2/c1-3-5-11-8-12-9-17-15-13(16(19)18(12)10-11)6-4-7-14(15)20-2/h4-7,12,17H,3,8-10H2,1-2H3/b11-5+/t12-/m0/s1
InChIKeyVRTIPIUNHQTBEU-JVOXIWMLSA-N
MW272.35 g/mol
LogP2.67
Rot. Bonds2

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

(6aS,8E)-4-methoxy-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 54764239) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (6aS,8E)-4-methoxy-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS,8E)-4-methoxy-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID54764239
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(6aS,8E)-4-methoxy-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCC/C=C1\C[C@H]2CNc3c(OC)cccc3C(=O)N2C1
InChIInChI=1S/C16H20N2O2/c1-3-5-11-8-12-9-17-15-13(16(19)18(12)10-11)6-4-7-14(15)20-2/h4-7,12,17H,3,8-10H2,1-2H3/b11-5+/t12-/m0/s1
InChIKeyVRTIPIUNHQTBEU-JVOXIWMLSA-N
XLogP2.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.67
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)-4-methoxy-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS,8E)-4-methoxy-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 54764239) is (6aS,8E)-4-methoxy-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS,8E)-4-methoxy-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS,8E)-4-methoxy-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is CC/C=C1\C[C@H]2CNc3c(OC)cccc3C(=O)N2C1.
What is the InChIKey of (6aS,8E)-4-methoxy-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is VRTIPIUNHQTBEU-JVOXIWMLSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-3-5-11-8-12-9-17-15-13(16(19)18(12)10-11)6-4-7-14(15)20-2/h4-7,12,17H,3,8-10H2,1-2H3/b11-5+/t12-/m0/s1.
What are the key properties of (6aS,8E)-4-methoxy-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS,8E)-4-methoxy-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 272.35 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8E)-4-methoxy-8-propylidene-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 54764239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).