[(3R)-2-[(13S)-9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-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

C30H24FN3O7S — CID 138481875

IUPAC[(3R)-2-[(13S)-9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-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([C@H]1c3ccc(F)cc3-c3ccsc3-c3ccccc31)[C@@H]1COCCN1C2=O
InChIInChI=1S/C30H24FN3O7S/c1-38-30(37)41-16-40-27-23(35)8-10-33-26(27)29(36)32-11-12-39-15-24(32)34(33)25-18-4-2-3-5-20(18)28-21(9-13-42-28)22-14-17(31)6-7-19(22)25/h2-10,13-14,24-25H,11-12,15-16H2,1H3/t24-,25-/m1/s1
InChIKeyHNRKICHGGJTDAV-JWQCQUIFSA-N
MW589.60 g/mol
LogP4.36
Rot. Bonds4

About [(3R)-2-[(13S)-9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-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

[(3R)-2-[(13S)-9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-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 138481875) has the molecular formula C30H24FN3O7S and a molecular weight of 589.60 g/mol. Its IUPAC name is [(3R)-2-[(13S)-9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-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[(3R)-2-[(13S)-9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-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 CID138481875
Molecular FormulaC30H24FN3O7S
Molecular Weight589.60 g/mol
Exact Mass589.13
IUPAC Name[(3R)-2-[(13S)-9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-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([C@H]1c3ccc(F)cc3-c3ccsc3-c3ccccc31)[C@@H]1COCCN1C2=O
InChIInChI=1S/C30H24FN3O7S/c1-38-30(37)41-16-40-27-23(35)8-10-33-26(27)29(36)32-11-12-39-15-24(32)34(33)25-18-4-2-3-5-20(18)28-21(9-13-42-28)22-14-17(31)6-7-19(22)25/h2-10,13-14,24-25H,11-12,15-16H2,1H3/t24-,25-/m1/s1
InChIKeyHNRKICHGGJTDAV-JWQCQUIFSA-N
XLogP4.36
TPSA99.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.60
LogP ≤ 54.36
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 [(3R)-2-[(13S)-9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-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 [(3R)-2-[(13S)-9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-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 [(3R)-2-[(13S)-9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-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 138481875) is [(3R)-2-[(13S)-9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-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 [(3R)-2-[(13S)-9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-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 [(3R)-2-[(13S)-9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-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([C@H]1c3ccc(F)cc3-c3ccsc3-c3ccccc31)[C@@H]1COCCN1C2=O.
What is the InChIKey of [(3R)-2-[(13S)-9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-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 HNRKICHGGJTDAV-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H24FN3O7S/c1-38-30(37)41-16-40-27-23(35)8-10-33-26(27)29(36)32-11-12-39-15-24(32)34(33)25-18-4-2-3-5-20(18)28-21(9-13-42-28)22-14-17(31)6-7-19(22)25/h2-10,13-14,24-25H,11-12,15-16H2,1H3/t24-,25-/m1/s1.
What are the key properties of [(3R)-2-[(13S)-9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-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?
[(3R)-2-[(13S)-9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-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 589.60 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-[(13S)-9-fluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-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 138481875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).