(8Z)-8-ethylidene-2,3,6-trimethoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C17H22N2O4 — CID 6439954

IUPAC(8Z)-8-ethylidene-2,3,6-trimethoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC/C=C1/CC2C(OC)Nc3cc(OC)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C17H22N2O4/c1-5-10-6-13-16(23-4)18-12-8-15(22-3)14(21-2)7-11(12)17(20)19(13)9-10/h5,7-8,13,16,18H,6,9H2,1-4H3/b10-5-
InChIKeyDTARYDCAZYTQPA-YHYXMXQVSA-N
MW318.37 g/mol
LogP2.26
Rot. Bonds3

About (8Z)-8-ethylidene-2,3,6-trimethoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

(8Z)-8-ethylidene-2,3,6-trimethoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 6439954) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (8Z)-8-ethylidene-2,3,6-trimethoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(8Z)-8-ethylidene-2,3,6-trimethoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID6439954
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(8Z)-8-ethylidene-2,3,6-trimethoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC/C=C1/CC2C(OC)Nc3cc(OC)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C17H22N2O4/c1-5-10-6-13-16(23-4)18-12-8-15(22-3)14(21-2)7-11(12)17(20)19(13)9-10/h5,7-8,13,16,18H,6,9H2,1-4H3/b10-5-
InChIKeyDTARYDCAZYTQPA-YHYXMXQVSA-N
XLogP2.26
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8Z)-8-ethylidene-2,3,6-trimethoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (8Z)-8-ethylidene-2,3,6-trimethoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 6439954) is (8Z)-8-ethylidene-2,3,6-trimethoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (8Z)-8-ethylidene-2,3,6-trimethoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (8Z)-8-ethylidene-2,3,6-trimethoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is C/C=C1/CC2C(OC)Nc3cc(OC)c(OC)cc3C(=O)N2C1.
What is the InChIKey of (8Z)-8-ethylidene-2,3,6-trimethoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is DTARYDCAZYTQPA-YHYXMXQVSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-5-10-6-13-16(23-4)18-12-8-15(22-3)14(21-2)7-11(12)17(20)19(13)9-10/h5,7-8,13,16,18H,6,9H2,1-4H3/b10-5-.
What are the key properties of (8Z)-8-ethylidene-2,3,6-trimethoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(8Z)-8-ethylidene-2,3,6-trimethoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 318.37 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-8-ethylidene-2,3,6-trimethoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 6439954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).