2-amino-4-[16-chloro-5-[(3S)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C36H34ClF3N8O3S — CID 170771762

About 2-amino-4-[16-chloro-5-[(3S)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[16-chloro-5-[(3S)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170771762) has the molecular formula C36H34ClF3N8O3S and a molecular weight of 751.24 g/mol. Its IUPAC name is 2-amino-4-[16-chloro-5-[(3S)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[16-chloro-5-[(3S)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170771762
• Molecular Formula: C36H34ClF3N8O3S
• Molecular Weight: 751.24 g/mol
• Exact Mass: 750.21
• IUPAC Name: 2-amino-4-[16-chloro-5-[(3S)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CN1c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)c(c23)OC2CN(C(=O)C3N[C@H]3C3CC3)CC21
• InChI: InChI=1S/C36H34ClF3N8O3S/c1-46-20-12-47(34(49)29-27(43-29)15-3-4-15)13-21(20)51-30-24-28(44-35(45-33(24)46)50-14-36-7-2-8-48(36)11-16(38)9-36)26(40)23(25(30)37)17-5-6-19(39)31-22(17)18(10-41)32(42)52-31/h5-6,15-16,20-21,27,29,43H,2-4,7-9,11-14,42H2,1H3/t16-,20?,21?,27+,29?,36+/m1/s1
• InChIKey: OKHMZQWPFUJEHR-NHIJHPKISA-N
• XLogP: 5.01
• TPSA: 142.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.24
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[16-chloro-5-[(3S)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[16-chloro-5-[(3S)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170771762) is 2-amino-4-[16-chloro-5-[(3S)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[16-chloro-5-[(3S)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[16-chloro-5-[(3S)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CN1c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)c(c23)OC2CN(C(=O)C3N[C@H]3C3CC3)CC21.

What is the InChIKey of 2-amino-4-[16-chloro-5-[(3S)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is OKHMZQWPFUJEHR-NHIJHPKISA-N. The full InChI is InChI=1S/C36H34ClF3N8O3S/c1-46-20-12-47(34(49)29-27(43-29)15-3-4-15)13-21(20)51-30-24-28(44-35(45-33(24)46)50-14-36-7-2-8-48(36)11-16(38)9-36)26(40)23(25(30)37)17-5-6-19(39)31-22(17)18(10-41)32(42)52-31/h5-6,15-16,20-21,27,29,43H,2-4,7-9,11-14,42H2,1H3/t16-,20?,21?,27+,29?,36+/m1/s1.

What are the key properties of 2-amino-4-[16-chloro-5-[(3S)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[16-chloro-5-[(3S)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 751.24 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[16-chloro-5-[(3S)-3-cyclopropylaziridine-2-carbonyl]-14-fluoro-11-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2-oxa-5,8,10,12-tetrazatetracyclo[7.7.1.03,7.013,17]heptadeca-1(16),9,11,13(17),14-pentaen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170771762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).