(6aS)-8-ethenyl-3-hydroxy-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C15H14N2O3 — CID 164669309

IUPAC(6aS)-8-ethenyl-3-hydroxy-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC=CC1=CN2C(=O)c3cc(OC)c(O)cc3N=C[C@@H]2C1
InChIInChI=1S/C15H14N2O3/c1-3-9-4-10-7-16-12-6-13(18)14(20-2)5-11(12)15(19)17(10)8-9/h3,5-8,10,18H,1,4H2,2H3/t10-/m0/s1
InChIKeyDWGUIDRIZHYSQU-JTQLQIEISA-N
MW270.29 g/mol
LogP2.40
Rot. Bonds2

About (6aS)-8-ethenyl-3-hydroxy-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-8-ethenyl-3-hydroxy-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 164669309) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is (6aS)-8-ethenyl-3-hydroxy-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-8-ethenyl-3-hydroxy-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID164669309
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name(6aS)-8-ethenyl-3-hydroxy-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC=CC1=CN2C(=O)c3cc(OC)c(O)cc3N=C[C@@H]2C1
InChIInChI=1S/C15H14N2O3/c1-3-9-4-10-7-16-12-6-13(18)14(20-2)5-11(12)15(19)17(10)8-9/h3,5-8,10,18H,1,4H2,2H3/t10-/m0/s1
InChIKeyDWGUIDRIZHYSQU-JTQLQIEISA-N
XLogP2.40
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-butoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-8-carbaldehyde
CID 122414565
(6aR,9S)-3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53298472
(6aS)-3-[3-[[(6aS)-2-methyl-11-oxo-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-[(E)-prop-1-enyl]-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 165042798
(12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 59440163
9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 59440114
(6aS)-3-ethoxy-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 122489118
8-ethyl-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 143515811
3-[3-[[(6aS)-8-hydroxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-cyclopropyl-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 167165899
2,3-dimethoxy-8-thiophen-2-yl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 85114468
methyl 2-[(6aR)-3-[3-[[(6aS)-2-methoxy-8-(2-methoxy-2-oxoethyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]acetate
CID 140504023
4-[(6aS)-2,3-dimethoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]benzonitrile
CID 46907329
(3aR)-7-hydroxy-8-methoxy-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one;(3aR)-8-methoxy-7-methyl-3,3a-dihydro-1H-[1,3]thiazolo[4,3-c][1,4]benzodiazepin-10-one
CID 158035407

Frequently Asked Questions

What is the IUPAC name of (6aS)-8-ethenyl-3-hydroxy-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-8-ethenyl-3-hydroxy-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 164669309) is (6aS)-8-ethenyl-3-hydroxy-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-8-ethenyl-3-hydroxy-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-8-ethenyl-3-hydroxy-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is C=CC1=CN2C(=O)c3cc(OC)c(O)cc3N=C[C@@H]2C1.
What is the InChIKey of (6aS)-8-ethenyl-3-hydroxy-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is DWGUIDRIZHYSQU-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14N2O3/c1-3-9-4-10-7-16-12-6-13(18)14(20-2)5-11(12)15(19)17(10)8-9/h3,5-8,10,18H,1,4H2,2H3/t10-/m0/s1.
What are the key properties of (6aS)-8-ethenyl-3-hydroxy-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-8-ethenyl-3-hydroxy-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 270.29 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-8-ethenyl-3-hydroxy-2-methoxy-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 164669309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).