(7S)-2'-amino-3-[(4R,7R)-12-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-hydroxy-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C34H40FN9O3S — CID 178105425

About (7S)-2'-amino-3-[(4R,7R)-12-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-hydroxy-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[(4R,7R)-12-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-hydroxy-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178105425) has the molecular formula C34H40FN9O3S and a molecular weight of 673.82 g/mol. Its IUPAC name is (7S)-2'-amino-3-[(4R,7R)-12-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-hydroxy-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[(4R,7R)-12-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-hydroxy-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178105425
• Molecular Formula: C34H40FN9O3S
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.30
• IUPAC Name: (7S)-2'-amino-3-[(4R,7R)-12-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-hydroxy-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: C[C@@H]([C@@H]1[C@@H](F)CCN1C)n1nc2c3c(nc(-c4noc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)nc31)N1C[C@](C)(O)CC[C@@H]1CO2
• InChI: InChI=1S/C34H40FN9O3S/c1-17(26-21(35)9-13-42(26)3)44-31-23-30(43-16-33(2,45)12-8-18(43)15-46-32(23)40-44)38-29(39-31)25-19-6-4-10-34(27(19)47-41-25)11-5-7-22-24(34)20(14-36)28(37)48-22/h17-18,21,26,45H,4-13,15-16,37H2,1-3H3/t17-,18+,21-,26+,33+,34-/m0/s1
• InChIKey: TZSQGOZATGTQJJ-CEEWQMBHSA-N
• XLogP: 4.67
• TPSA: 155.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[(4R,7R)-12-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-hydroxy-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of (7S)-2'-amino-3-[(4R,7R)-12-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-hydroxy-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178105425) is (7S)-2'-amino-3-[(4R,7R)-12-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-hydroxy-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for (7S)-2'-amino-3-[(4R,7R)-12-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-hydroxy-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-3-[(4R,7R)-12-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-hydroxy-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@@H]([C@@H]1[C@@H](F)CCN1C)n1nc2c3c(nc(-c4noc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)nc31)N1C[C@](C)(O)CC[C@@H]1CO2.

What is the InChIKey of (7S)-2'-amino-3-[(4R,7R)-12-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-hydroxy-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is TZSQGOZATGTQJJ-CEEWQMBHSA-N. The full InChI is InChI=1S/C34H40FN9O3S/c1-17(26-21(35)9-13-42(26)3)44-31-23-30(43-16-33(2,45)12-8-18(43)15-46-32(23)40-44)38-29(39-31)25-19-6-4-10-34(27(19)47-41-25)11-5-7-22-24(34)20(14-36)28(37)48-22/h17-18,21,26,45H,4-13,15-16,37H2,1-3H3/t17-,18+,21-,26+,33+,34-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[(4R,7R)-12-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-hydroxy-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[(4R,7R)-12-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-hydroxy-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 673.82 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[(4R,7R)-12-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-hydroxy-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178105425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).