pyridin-2-ylmethyl 2-[[12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetate

C29H26F2N4O10 — CID 77300227

About pyridin-2-ylmethyl 2-[[12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetate

pyridin-2-ylmethyl 2-[[12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetate (PubChem CID 77300227) has the molecular formula C29H26F2N4O10 and a molecular weight of 628.54 g/mol. Its IUPAC name is pyridin-2-ylmethyl 2-[[12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetate.

Molecular Properties

• Compound Name: pyridin-2-ylmethyl 2-[[12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetate
• PubChem CID: 77300227
• Molecular Formula: C29H26F2N4O10
• Molecular Weight: 628.54 g/mol
• Exact Mass: 628.16
• IUPAC Name: pyridin-2-ylmethyl 2-[[12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetate
• SMILES: CC1COC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCOC(=O)OCC(=O)OCc4ccccn4)c3C(=O)N12
• InChI: InChI=1S/C29H26F2N4O10/c1-16-12-41-22-11-34-10-20(27(38)33-9-17-5-6-18(30)8-21(17)31)25(37)26(24(34)28(39)35(16)22)44-15-45-29(40)43-14-23(36)42-13-19-4-2-3-7-32-19/h2-8,10,16,22H,9,11-15H2,1H3,(H,33,38)
• InChIKey: XBSIHYIKHMOUMC-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 164.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.54
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 2-[[12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetate?

The IUPAC name of pyridin-2-ylmethyl 2-[[12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetate (CID 77300227) is pyridin-2-ylmethyl 2-[[12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetate.

What is the SMILES notation for pyridin-2-ylmethyl 2-[[12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetate?

The canonical SMILES for pyridin-2-ylmethyl 2-[[12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetate is CC1COC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCOC(=O)OCC(=O)OCc4ccccn4)c3C(=O)N12.

What is the InChIKey of pyridin-2-ylmethyl 2-[[12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetate?

The InChIKey is XBSIHYIKHMOUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O10/c1-16-12-41-22-11-34-10-20(27(38)33-9-17-5-6-18(30)8-21(17)31)25(37)26(24(34)28(39)35(16)22)44-15-45-29(40)43-14-23(36)42-13-19-4-2-3-7-32-19/h2-8,10,16,22H,9,11-15H2,1H3,(H,33,38).

What are the key properties of pyridin-2-ylmethyl 2-[[12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetate?

pyridin-2-ylmethyl 2-[[12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetate has a molecular weight of 628.54 g/mol, XLogP of 1.88, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-2-ylmethyl 2-[[12-[(2,4-difluorophenyl)methylcarbamoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethoxycarbonyloxy]acetate is sourced from PubChem (CID 77300227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).