12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(6-methyl-2-oxo-3H-1,3-benzoxazol-7-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C37H37F2N7O5 — CID 166056692

About 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(6-methyl-2-oxo-3H-1,3-benzoxazol-7-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(6-methyl-2-oxo-3H-1,3-benzoxazol-7-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 166056692) has the molecular formula C37H37F2N7O5 and a molecular weight of 697.74 g/mol. Its IUPAC name is 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(6-methyl-2-oxo-3H-1,3-benzoxazol-7-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(6-methyl-2-oxo-3H-1,3-benzoxazol-7-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 166056692
• Molecular Formula: C37H37F2N7O5
• Molecular Weight: 697.74 g/mol
• Exact Mass: 697.28
• IUPAC Name: 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(6-methyl-2-oxo-3H-1,3-benzoxazol-7-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]c(=O)oc56)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C37H37F2N7O5/c1-9-24(47)44-14-23-35(48)43(8)33-31(45(23)13-19(44)7)20-12-21(38)26(25-18(6)10-11-22-34(25)51-37(50)42-22)27(39)30(20)46(36(33)49)32-28(16(2)3)40-15-41-29(32)17(4)5/h9-12,15-17,19,23H,1,13-14H2,2-8H3,(H,42,50)
• InChIKey: JKJMYQFHKPWUQJ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 137.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.74
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(6-methyl-2-oxo-3H-1,3-benzoxazol-7-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(6-methyl-2-oxo-3H-1,3-benzoxazol-7-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 166056692) is 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(6-methyl-2-oxo-3H-1,3-benzoxazol-7-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(6-methyl-2-oxo-3H-1,3-benzoxazol-7-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(6-methyl-2-oxo-3H-1,3-benzoxazol-7-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]c(=O)oc56)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(6-methyl-2-oxo-3H-1,3-benzoxazol-7-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is JKJMYQFHKPWUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F2N7O5/c1-9-24(47)44-14-23-35(48)43(8)33-31(45(23)13-19(44)7)20-12-21(38)26(25-18(6)10-11-22-34(25)51-37(50)42-22)27(39)30(20)46(36(33)49)32-28(16(2)3)40-15-41-29(32)17(4)5/h9-12,15-17,19,23H,1,13-14H2,2-8H3,(H,42,50).

What are the key properties of 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(6-methyl-2-oxo-3H-1,3-benzoxazol-7-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(6-methyl-2-oxo-3H-1,3-benzoxazol-7-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 697.74 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14,16-difluoro-4,9-dimethyl-15-(6-methyl-2-oxo-3H-1,3-benzoxazol-7-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 166056692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).