[2-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

C29H22F2N4O7S — CID 155016124

IUPAC[2-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-13-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(C1c3ccccc3-c3ncsc3-c3c1ccc(F)c3F)C1COCCN1C2=O
InChIInChI=1S/C29H22F2N4O7S/c1-39-29(38)42-14-41-26-19(36)8-9-34-25(26)28(37)33-10-11-40-12-20(33)35(34)24-16-5-3-2-4-15(16)23-27(43-13-32-23)21-17(24)6-7-18(30)22(21)31/h2-9,13,20,24H,10-12,14H2,1H3
InChIKeyVKLWMVMSTWQVEL-UHFFFAOYSA-N
MW608.58 g/mol
LogP3.89
Rot. Bonds4

About [2-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-13-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-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-13-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 155016124) has the molecular formula C29H22F2N4O7S and a molecular weight of 608.58 g/mol. Its IUPAC name is [2-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-13-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-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-13-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 CID155016124
Molecular FormulaC29H22F2N4O7S
Molecular Weight608.58 g/mol
Exact Mass608.12
IUPAC Name[2-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-13-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(C1c3ccccc3-c3ncsc3-c3c1ccc(F)c3F)C1COCCN1C2=O
InChIInChI=1S/C29H22F2N4O7S/c1-39-29(38)42-14-41-26-19(36)8-9-34-25(26)28(37)33-10-11-40-12-20(33)35(34)24-16-5-3-2-4-15(16)23-27(43-13-32-23)21-17(24)6-7-18(30)22(21)31/h2-9,13,20,24H,10-12,14H2,1H3
InChIKeyVKLWMVMSTWQVEL-UHFFFAOYSA-N
XLogP3.89
TPSA112.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.58
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-13-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-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-13-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-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-13-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 155016124) is [2-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-13-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-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-13-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-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-13-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(C1c3ccccc3-c3ncsc3-c3c1ccc(F)c3F)C1COCCN1C2=O.
What is the InChIKey of [2-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-13-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 VKLWMVMSTWQVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N4O7S/c1-39-29(38)42-14-41-26-19(36)8-9-34-25(26)28(37)33-10-11-40-12-20(33)35(34)24-16-5-3-2-4-15(16)23-27(43-13-32-23)21-17(24)6-7-18(30)22(21)31/h2-9,13,20,24H,10-12,14H2,1H3.
What are the key properties of [2-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-13-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-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-13-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 608.58 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-octaen-13-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 155016124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).