(4R,7R)-15-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C34H32F2N8O3S — CID 162732836

About (4R,7R)-15-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

(4R,7R)-15-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 162732836) has the molecular formula C34H32F2N8O3S and a molecular weight of 670.75 g/mol. Its IUPAC name is (4R,7R)-15-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: (4R,7R)-15-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 162732836
• Molecular Formula: C34H32F2N8O3S
• Molecular Weight: 670.75 g/mol
• Exact Mass: 670.23
• IUPAC Name: (4R,7R)-15-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: C=CC(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(F)c(-c5ccc(F)c6sc(N)nc56)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C
• InChI: InChI=1S/C34H32F2N8O3S/c1-7-23(45)42-14-22-32(46)41(6)29-28(43(22)13-17(42)5)19-12-21(36)25(18-8-9-20(35)30-26(18)40-34(37)48-30)39-31(19)44(33(29)47)27-16(4)10-11-38-24(27)15(2)3/h7-12,15,17,22H,1,13-14H2,2-6H3,(H2,37,40)/t17-,22-/m1/s1
• InChIKey: BVZBQFKRIRKRES-VGOFRKELSA-N
• XLogP: 4.92
• TPSA: 130.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.75
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-15-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of (4R,7R)-15-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 162732836) is (4R,7R)-15-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for (4R,7R)-15-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for (4R,7R)-15-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(F)c(-c5ccc(F)c6sc(N)nc56)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.

What is the InChIKey of (4R,7R)-15-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is BVZBQFKRIRKRES-VGOFRKELSA-N. The full InChI is InChI=1S/C34H32F2N8O3S/c1-7-23(45)42-14-22-32(46)41(6)29-28(43(22)13-17(42)5)19-12-21(36)25(18-8-9-20(35)30-26(18)40-34(37)48-30)39-31(19)44(33(29)47)27-16(4)10-11-38-24(27)15(2)3/h7-12,15,17,22H,1,13-14H2,2-6H3,(H2,37,40)/t17-,22-/m1/s1.

What are the key properties of (4R,7R)-15-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

(4R,7R)-15-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 670.75 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-15-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-16-fluoro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 162732836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).