(7S)-2'-amino-3-[(4R,7R)-4-hydroxy-4-methyl-12-[1-[(2S)-1-methylazetidin-2-yl]ethyl]-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

C33H39N9O3S — CID 178104680

About (7S)-2'-amino-3-[(4R,7R)-4-hydroxy-4-methyl-12-[1-[(2S)-1-methylazetidin-2-yl]ethyl]-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)-4-hydroxy-4-methyl-12-[1-[(2S)-1-methylazetidin-2-yl]ethyl]-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 178104680) has the molecular formula C33H39N9O3S and a molecular weight of 641.80 g/mol. Its IUPAC name is (7S)-2'-amino-3-[(4R,7R)-4-hydroxy-4-methyl-12-[1-[(2S)-1-methylazetidin-2-yl]ethyl]-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)-4-hydroxy-4-methyl-12-[1-[(2S)-1-methylazetidin-2-yl]ethyl]-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: 178104680
• Molecular Formula: C33H39N9O3S
• Molecular Weight: 641.80 g/mol
• Exact Mass: 641.29
• IUPAC Name: (7S)-2'-amino-3-[(4R,7R)-4-hydroxy-4-methyl-12-[1-[(2S)-1-methylazetidin-2-yl]ethyl]-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: CC([C@@H]1CCN1C)n1nc2c3c(nc(-c4noc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)nc31)N1C[C@](C)(O)CC[C@@H]1CO2
• InChI: InChI=1S/C33H39N9O3S/c1-17(21-9-13-40(21)3)42-30-23-29(41-16-32(2,43)12-8-18(41)15-44-31(23)38-42)36-28(37-30)25-19-6-4-10-33(26(19)45-39-25)11-5-7-22-24(33)20(14-34)27(35)46-22/h17-18,21,43H,4-13,15-16,35H2,1-3H3/t17?,18-,21+,32-,33+/m1/s1
• InChIKey: ZHSCEFLYLDDUME-CGOVERIZSA-N
• XLogP: 4.33
• TPSA: 155.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.80
LogP ≤ 5	4.33
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)-4-hydroxy-4-methyl-12-[1-[(2S)-1-methylazetidin-2-yl]ethyl]-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)-4-hydroxy-4-methyl-12-[1-[(2S)-1-methylazetidin-2-yl]ethyl]-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 178104680) is (7S)-2'-amino-3-[(4R,7R)-4-hydroxy-4-methyl-12-[1-[(2S)-1-methylazetidin-2-yl]ethyl]-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)-4-hydroxy-4-methyl-12-[1-[(2S)-1-methylazetidin-2-yl]ethyl]-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)-4-hydroxy-4-methyl-12-[1-[(2S)-1-methylazetidin-2-yl]ethyl]-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 CC([C@@H]1CCN1C)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)-4-hydroxy-4-methyl-12-[1-[(2S)-1-methylazetidin-2-yl]ethyl]-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 ZHSCEFLYLDDUME-CGOVERIZSA-N. The full InChI is InChI=1S/C33H39N9O3S/c1-17(21-9-13-40(21)3)42-30-23-29(41-16-32(2,43)12-8-18(41)15-44-31(23)38-42)36-28(37-30)25-19-6-4-10-33(26(19)45-39-25)11-5-7-22-24(33)20(14-34)27(35)46-22/h17-18,21,43H,4-13,15-16,35H2,1-3H3/t17?,18-,21+,32-,33+/m1/s1.

What are the key properties of (7S)-2'-amino-3-[(4R,7R)-4-hydroxy-4-methyl-12-[1-[(2S)-1-methylazetidin-2-yl]ethyl]-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)-4-hydroxy-4-methyl-12-[1-[(2S)-1-methylazetidin-2-yl]ethyl]-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 641.80 g/mol, XLogP of 4.33, 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)-4-hydroxy-4-methyl-12-[1-[(2S)-1-methylazetidin-2-yl]ethyl]-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 178104680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).