N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-(1,3-thiazol-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

C31H29F2N5O4S — CID 77150819

About N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-(1,3-thiazol-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide

N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-(1,3-thiazol-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (PubChem CID 77150819) has the molecular formula C31H29F2N5O4S and a molecular weight of 605.67 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-(1,3-thiazol-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-(1,3-thiazol-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
• PubChem CID: 77150819
• Molecular Formula: C31H29F2N5O4S
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.19
• IUPAC Name: N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-(1,3-thiazol-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
• SMILES: CC1CCN(Cc2nccs2)C2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCc4ccccc4)c3C(=O)N12
• InChI: InChI=1S/C31H29F2N5O4S/c1-19-9-11-36(16-25-34-10-12-43-25)26-17-37-15-23(30(40)35-14-21-7-8-22(32)13-24(21)33)28(39)29(27(37)31(41)38(19)26)42-18-20-5-3-2-4-6-20/h2-8,10,12-13,15,19,26H,9,11,14,16-18H2,1H3,(H,35,40)
• InChIKey: SJYQSCITDUNGPB-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-(1,3-thiazol-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?

The IUPAC name of N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-(1,3-thiazol-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide (CID 77150819) is N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-(1,3-thiazol-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide.

What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-(1,3-thiazol-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?

The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-(1,3-thiazol-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is CC1CCN(Cc2nccs2)C2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCc4ccccc4)c3C(=O)N12.

What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-(1,3-thiazol-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?

The InChIKey is SJYQSCITDUNGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O4S/c1-19-9-11-36(16-25-34-10-12-43-25)26-17-37-15-23(30(40)35-14-21-7-8-22(32)13-24(21)33)28(39)29(27(37)31(41)38(19)26)42-18-20-5-3-2-4-6-20/h2-8,10,12-13,15,19,26H,9,11,14,16-18H2,1H3,(H,35,40).

What are the key properties of N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-(1,3-thiazol-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide?

N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-(1,3-thiazol-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide has a molecular weight of 605.67 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-difluorophenyl)methyl]-7-methyl-9,12-dioxo-11-phenylmethoxy-4-(1,3-thiazol-2-ylmethyl)-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide is sourced from PubChem (CID 77150819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).