[2-[(2R,12R)-7,8-difluoro-11-methyl-11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4(9),5,7-trien-3-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

C30H34F2N4O7 — CID 155104825

IUPAC[2-[(2R,12R)-7,8-difluoro-11-methyl-11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4(9),5,7-trien-3-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N(C1c3ccc(F)c(F)c3CN(C)[C@@H]3C4CCC(CC4)[C@@H]13)C1COCCN1C2=O
InChIInChI=1S/C30H34F2N4O7/c1-33-13-19-18(7-8-20(31)24(19)32)26(23-16-3-5-17(6-4-16)25(23)33)36-22-14-41-12-11-34(22)29(38)27-28(21(37)9-10-35(27)36)42-15-43-30(39)40-2/h7-10,16-17,22-23,25-26H,3-6,11-15H2,1-2H3/t16?,17?,22?,23-,25-,26?/m1/s1
InChIKeyVWNIKVFFCFDQNT-PVZULGAASA-N
MW600.62 g/mol
LogP2.99
Rot. Bonds4

About [2-[(2R,12R)-7,8-difluoro-11-methyl-11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4(9),5,7-trien-3-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

[2-[(2R,12R)-7,8-difluoro-11-methyl-11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4(9),5,7-trien-3-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (PubChem CID 155104825) has the molecular formula C30H34F2N4O7 and a molecular weight of 600.62 g/mol. Its IUPAC name is [2-[(2R,12R)-7,8-difluoro-11-methyl-11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4(9),5,7-trien-3-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.

Molecular Properties

Compound Name[2-[(2R,12R)-7,8-difluoro-11-methyl-11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4(9),5,7-trien-3-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
PubChem CID155104825
Molecular FormulaC30H34F2N4O7
Molecular Weight600.62 g/mol
Exact Mass600.24
IUPAC Name[2-[(2R,12R)-7,8-difluoro-11-methyl-11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4(9),5,7-trien-3-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N(C1c3ccc(F)c(F)c3CN(C)[C@@H]3C4CCC(CC4)[C@@H]13)C1COCCN1C2=O
InChIInChI=1S/C30H34F2N4O7/c1-33-13-19-18(7-8-20(31)24(19)32)26(23-16-3-5-17(6-4-16)25(23)33)36-22-14-41-12-11-34(22)29(38)27-28(21(37)9-10-35(27)36)42-15-43-30(39)40-2/h7-10,16-17,22-23,25-26H,3-6,11-15H2,1-2H3/t16?,17?,22?,23-,25-,26?/m1/s1
InChIKeyVWNIKVFFCFDQNT-PVZULGAASA-N
XLogP2.99
TPSA102.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.62
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[(2R,12R)-7,8-difluoro-11-methyl-11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4(9),5,7-trien-3-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2R,12R)-7,8-difluoro-11-methyl-11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4(9),5,7-trien-3-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The IUPAC name of [2-[(2R,12R)-7,8-difluoro-11-methyl-11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4(9),5,7-trien-3-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (CID 155104825) is [2-[(2R,12R)-7,8-difluoro-11-methyl-11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4(9),5,7-trien-3-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.
What is the SMILES notation for [2-[(2R,12R)-7,8-difluoro-11-methyl-11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4(9),5,7-trien-3-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The canonical SMILES for [2-[(2R,12R)-7,8-difluoro-11-methyl-11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4(9),5,7-trien-3-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(ccc1=O)N(C1c3ccc(F)c(F)c3CN(C)[C@@H]3C4CCC(CC4)[C@@H]13)C1COCCN1C2=O.
What is the InChIKey of [2-[(2R,12R)-7,8-difluoro-11-methyl-11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4(9),5,7-trien-3-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The InChIKey is VWNIKVFFCFDQNT-PVZULGAASA-N. The full InChI is InChI=1S/C30H34F2N4O7/c1-33-13-19-18(7-8-20(31)24(19)32)26(23-16-3-5-17(6-4-16)25(23)33)36-22-14-41-12-11-34(22)29(38)27-28(21(37)9-10-35(27)36)42-15-43-30(39)40-2/h7-10,16-17,22-23,25-26H,3-6,11-15H2,1-2H3/t16?,17?,22?,23-,25-,26?/m1/s1.
What are the key properties of [2-[(2R,12R)-7,8-difluoro-11-methyl-11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4(9),5,7-trien-3-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
[2-[(2R,12R)-7,8-difluoro-11-methyl-11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4(9),5,7-trien-3-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate has a molecular weight of 600.62 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,12R)-7,8-difluoro-11-methyl-11-azatetracyclo[11.2.2.02,12.04,9]heptadeca-4(9),5,7-trien-3-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 155104825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).