N-(3-chloro-2,4-difluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(3-ethylphenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(trifluoromethyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C57H63ClF5N15O12 — CID 159899417

About N-(3-chloro-2,4-difluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(3-ethylphenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(trifluoromethyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

N-(3-chloro-2,4-difluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(3-ethylphenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(trifluoromethyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 159899417) has the molecular formula C57H63ClF5N15O12 and a molecular weight of 1280.67 g/mol. Its IUPAC name is N-(3-chloro-2,4-difluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(3-ethylphenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(trifluoromethyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-2,4-difluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(3-ethylphenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(trifluoromethyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• PubChem CID: 159899417
• Molecular Formula: C57H63ClF5N15O12
• Molecular Weight: 1280.67 g/mol
• Exact Mass: 1279.44
• IUPAC Name: N-(3-chloro-2,4-difluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(3-ethylphenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(trifluoromethyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• SMILES: CCc1cccc(NC(=O)N2CCc3nn4c(c3C2)C(=O)N(C)OC(CO)C4)c1.CN1OC(CO)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1F)CC3.CN1OC(CO)Cn2nc3c(c2C1=O)CN(C(=O)Nc1cccc(C(F)(F)F)c1)CC3
• InChI: InChI=1S/C20H25N5O4.C19H20F3N5O4.C18H18ClF2N5O4/c1-3-13-5-4-6-14(9-13)21-20(28)24-8-7-17-16(11-24)18-19(27)23(2)29-15(12-26)10-25(18)22-17;1-25-17(29)16-14-9-26(6-5-15(14)24-27(16)8-13(10-28)31-25)18(30)23-12-4-2-3-11(7-12)19(20,21)22;1-24-17(28)16-10-7-25(5-4-12(10)23-26(16)6-9(8-27)30-24)18(29)22-13-3-2-11(20)14(19)15(13)21/h4-6,9,15,26H,3,7-8,10-12H2,1-2H3,(H,21,28);2-4,7,13,28H,5-6,8-10H2,1H3,(H,23,30);2-3,9,27H,4-8H2,1H3,(H,22,29)
• InChIKey: NVTMJUYIOXTYGD-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 299.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1280.67
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,4-difluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(3-ethylphenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(trifluoromethyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The IUPAC name of N-(3-chloro-2,4-difluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(3-ethylphenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(trifluoromethyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 159899417) is N-(3-chloro-2,4-difluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(3-ethylphenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(trifluoromethyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

What is the SMILES notation for N-(3-chloro-2,4-difluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(3-ethylphenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(trifluoromethyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The canonical SMILES for N-(3-chloro-2,4-difluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(3-ethylphenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(trifluoromethyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is CCc1cccc(NC(=O)N2CCc3nn4c(c3C2)C(=O)N(C)OC(CO)C4)c1.CN1OC(CO)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1F)CC3.CN1OC(CO)Cn2nc3c(c2C1=O)CN(C(=O)Nc1cccc(C(F)(F)F)c1)CC3.

What is the InChIKey of N-(3-chloro-2,4-difluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(3-ethylphenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(trifluoromethyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The InChIKey is NVTMJUYIOXTYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4.C19H20F3N5O4.C18H18ClF2N5O4/c1-3-13-5-4-6-14(9-13)21-20(28)24-8-7-17-16(11-24)18-19(27)23(2)29-15(12-26)10-25(18)22-17;1-25-17(29)16-14-9-26(6-5-15(14)24-27(16)8-13(10-28)31-25)18(30)23-12-4-2-3-11(7-12)19(20,21)22;1-24-17(28)16-10-7-25(5-4-12(10)23-26(16)6-9(8-27)30-24)18(29)22-13-3-2-11(20)14(19)15(13)21/h4-6,9,15,26H,3,7-8,10-12H2,1-2H3,(H,21,28);2-4,7,13,28H,5-6,8-10H2,1H3,(H,23,30);2-3,9,27H,4-8H2,1H3,(H,22,29).

What are the key properties of N-(3-chloro-2,4-difluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(3-ethylphenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(trifluoromethyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

N-(3-chloro-2,4-difluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(3-ethylphenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(trifluoromethyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 1280.67 g/mol, XLogP of 5.07, 7 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2,4-difluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;N-(3-ethylphenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(trifluoromethyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 159899417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).