(4S)-2-amino-4-[3-[4-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C30H38FN9O3S — CID 176714276

About (4S)-2-amino-4-[3-[4-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-[3-[4-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 176714276) has the molecular formula C30H38FN9O3S and a molecular weight of 623.76 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-[4-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-[3-[4-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• PubChem CID: 176714276
• Molecular Formula: C30H38FN9O3S
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.28
• IUPAC Name: (4S)-2-amino-4-[3-[4-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• SMILES: CC(Oc1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)nc(N2CCOC[C@@H](C)C2)n1)[C@@]12CCCN1C[C@H](F)C2
• InChI: InChI=1S/C30H38FN9O3S/c1-17-14-39(10-11-41-16-17)27-35-24(36-28(37-27)42-18(2)30-8-5-9-40(30)15-19(31)12-30)25-34-26(43-38-25)29(3)7-4-6-21-22(29)20(13-32)23(33)44-21/h17-19H,4-12,14-16,33H2,1-3H3/t17-,18?,19+,29-,30-/m0/s1
• InChIKey: ZOXSRBIRWCHAOI-FQWKJBMWSA-N
• XLogP: 3.90
• TPSA: 152.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[3-[4-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-[3-[4-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 176714276) is (4S)-2-amino-4-[3-[4-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-[3-[4-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-[3-[4-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CC(Oc1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)nc(N2CCOC[C@@H](C)C2)n1)[C@@]12CCCN1C[C@H](F)C2.

What is the InChIKey of (4S)-2-amino-4-[3-[4-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The InChIKey is ZOXSRBIRWCHAOI-FQWKJBMWSA-N. The full InChI is InChI=1S/C30H38FN9O3S/c1-17-14-39(10-11-41-16-17)27-35-24(36-28(37-27)42-18(2)30-8-5-9-40(30)15-19(31)12-30)25-34-26(43-38-25)29(3)7-4-6-21-22(29)20(13-32)23(33)44-21/h17-19H,4-12,14-16,33H2,1-3H3/t17-,18?,19+,29-,30-/m0/s1.

What are the key properties of (4S)-2-amino-4-[3-[4-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

(4S)-2-amino-4-[3-[4-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 623.76 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-[3-[4-[1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-6-[(6S)-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 176714276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).