(6aS,9S)-3-fluoro-9-[5-(4-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzothiazepin-12-one

C20H19FN4O2S — CID 136629885

IUPAC(6aS,9S)-3-fluoro-9-[5-(4-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzothiazepin-12-one
SMILESCc1c[nH]c(-c2nc([C@H]3CC[C@H]4CSc5cc(F)ccc5C(=O)N4C3)no2)c1
InChIInChI=1S/C20H19FN4O2S/c1-11-6-16(22-8-11)19-23-18(24-27-19)12-2-4-14-10-28-17-7-13(21)3-5-15(17)20(26)25(14)9-12/h3,5-8,12,14,22H,2,4,9-10H2,1H3/t12-,14-/m0/s1
InChIKeyLBAAKDYUNLUTLE-JSGCOSHPSA-N
MW398.46 g/mol
LogP4.01
Rot. Bonds2

About (6aS,9S)-3-fluoro-9-[5-(4-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzothiazepin-12-one

(6aS,9S)-3-fluoro-9-[5-(4-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzothiazepin-12-one (PubChem CID 136629885) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is (6aS,9S)-3-fluoro-9-[5-(4-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzothiazepin-12-one.

Molecular Properties

Compound Name(6aS,9S)-3-fluoro-9-[5-(4-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzothiazepin-12-one
PubChem CID136629885
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name(6aS,9S)-3-fluoro-9-[5-(4-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzothiazepin-12-one
SMILESCc1c[nH]c(-c2nc([C@H]3CC[C@H]4CSc5cc(F)ccc5C(=O)N4C3)no2)c1
InChIInChI=1S/C20H19FN4O2S/c1-11-6-16(22-8-11)19-23-18(24-27-19)12-2-4-14-10-28-17-7-13(21)3-5-15(17)20(26)25(14)9-12/h3,5-8,12,14,22H,2,4,9-10H2,1H3/t12-,14-/m0/s1
InChIKeyLBAAKDYUNLUTLE-JSGCOSHPSA-N
XLogP4.01
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6aS,9S)-3-fluoro-9-[5-(4-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzothiazepin-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,9S)-3-fluoro-9-[5-(4-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzothiazepin-12-one?
The IUPAC name of (6aS,9S)-3-fluoro-9-[5-(4-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzothiazepin-12-one (CID 136629885) is (6aS,9S)-3-fluoro-9-[5-(4-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzothiazepin-12-one.
What is the SMILES notation for (6aS,9S)-3-fluoro-9-[5-(4-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzothiazepin-12-one?
The canonical SMILES for (6aS,9S)-3-fluoro-9-[5-(4-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzothiazepin-12-one is Cc1c[nH]c(-c2nc([C@H]3CC[C@H]4CSc5cc(F)ccc5C(=O)N4C3)no2)c1.
What is the InChIKey of (6aS,9S)-3-fluoro-9-[5-(4-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzothiazepin-12-one?
The InChIKey is LBAAKDYUNLUTLE-JSGCOSHPSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-11-6-16(22-8-11)19-23-18(24-27-19)12-2-4-14-10-28-17-7-13(21)3-5-15(17)20(26)25(14)9-12/h3,5-8,12,14,22H,2,4,9-10H2,1H3/t12-,14-/m0/s1.
What are the key properties of (6aS,9S)-3-fluoro-9-[5-(4-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzothiazepin-12-one?
(6aS,9S)-3-fluoro-9-[5-(4-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzothiazepin-12-one has a molecular weight of 398.46 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,9S)-3-fluoro-9-[5-(4-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzothiazepin-12-one is sourced from PubChem (CID 136629885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).