(6aS,8S)-8-fluoro-2,3-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C14H17FN2O3 — CID 71207495

IUPAC(6aS,8S)-8-fluoro-2,3-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C[C@@H](F)C[C@H]1CN2
InChIInChI=1S/C14H17FN2O3/c1-19-12-4-10-11(5-13(12)20-2)16-6-9-3-8(15)7-17(9)14(10)18/h4-5,8-9,16H,3,6-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyJCOYJDONQNWKQH-IUCAKERBSA-N
MW280.30 g/mol
LogP1.68
Rot. Bonds2

About (6aS,8S)-8-fluoro-2,3-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS,8S)-8-fluoro-2,3-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 71207495) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is (6aS,8S)-8-fluoro-2,3-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS,8S)-8-fluoro-2,3-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID71207495
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name(6aS,8S)-8-fluoro-2,3-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OC)C(=O)N1C[C@@H](F)C[C@H]1CN2
InChIInChI=1S/C14H17FN2O3/c1-19-12-4-10-11(5-13(12)20-2)16-6-9-3-8(15)7-17(9)14(10)18/h4-5,8-9,16H,3,6-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyJCOYJDONQNWKQH-IUCAKERBSA-N
XLogP1.68
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS,8S)-8-fluoro-2,3-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS,8S)-8-fluoro-2,3-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 71207495) is (6aS,8S)-8-fluoro-2,3-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS,8S)-8-fluoro-2,3-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS,8S)-8-fluoro-2,3-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OC)C(=O)N1C[C@@H](F)C[C@H]1CN2.
What is the InChIKey of (6aS,8S)-8-fluoro-2,3-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is JCOYJDONQNWKQH-IUCAKERBSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-19-12-4-10-11(5-13(12)20-2)16-6-9-3-8(15)7-17(9)14(10)18/h4-5,8-9,16H,3,6-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (6aS,8S)-8-fluoro-2,3-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS,8S)-8-fluoro-2,3-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 280.30 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8S)-8-fluoro-2,3-dimethoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 71207495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).