(8R)-8-fluoro-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C13H13FN2O3 — CID 122414758

IUPAC(8R)-8-fluoro-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1O)N=CC1C[C@@H](F)CN1C2=O
InChIInChI=1S/C13H13FN2O3/c1-19-12-3-9-10(4-11(12)17)15-5-8-2-7(14)6-16(8)13(9)18/h3-5,7-8,17H,2,6H2,1H3/t7-,8?/m1/s1
InChIKeyKJOULUMUODMRMP-GVHYBUMESA-N
MW264.26 g/mol
LogP1.67
Rot. Bonds1

About (8R)-8-fluoro-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(8R)-8-fluoro-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 122414758) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is (8R)-8-fluoro-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(8R)-8-fluoro-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID122414758
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name(8R)-8-fluoro-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1O)N=CC1C[C@@H](F)CN1C2=O
InChIInChI=1S/C13H13FN2O3/c1-19-12-3-9-10(4-11(12)17)15-5-8-2-7(14)6-16(8)13(9)18/h3-5,7-8,17H,2,6H2,1H3/t7-,8?/m1/s1
InChIKeyKJOULUMUODMRMP-GVHYBUMESA-N
XLogP1.67
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8R)-8-fluoro-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (8R)-8-fluoro-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 122414758) is (8R)-8-fluoro-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (8R)-8-fluoro-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (8R)-8-fluoro-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1O)N=CC1C[C@@H](F)CN1C2=O.
What is the InChIKey of (8R)-8-fluoro-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is KJOULUMUODMRMP-GVHYBUMESA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-19-12-3-9-10(4-11(12)17)15-5-8-2-7(14)6-16(8)13(9)18/h3-5,7-8,17H,2,6H2,1H3/t7-,8?/m1/s1.
What are the key properties of (8R)-8-fluoro-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(8R)-8-fluoro-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 264.26 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-fluoro-3-hydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 122414758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).