(1-acetylazetidin-3-yl) [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate

C35H27F3N4O7S — CID 155016088

IUPAC(1-acetylazetidin-3-yl) [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate
SMILESCC(=O)N1CC(OC(=O)Oc2c3n(ccc2=O)N(C2c4ccccc4-c4scc5c4-c4c2ccc(F)c4C(F)(F)C5)C2COCCN2C3=O)C1
InChIInChI=1S/C35H27F3N4O7S/c1-17(43)39-13-19(14-39)48-34(46)49-31-24(44)8-9-41-30(31)33(45)40-10-11-47-15-25(40)42(41)29-20-4-2-3-5-21(20)32-26-18(16-50-32)12-35(37,38)28-23(36)7-6-22(29)27(26)28/h2-9,16,19,25,29H,10-15H2,1H3
InChIKeyXPCSQWSXRYUCOW-UHFFFAOYSA-N
MW704.68 g/mol
LogP4.63
Rot. Bonds3

About (1-acetylazetidin-3-yl) [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate

(1-acetylazetidin-3-yl) [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate (PubChem CID 155016088) has the molecular formula C35H27F3N4O7S and a molecular weight of 704.68 g/mol. Its IUPAC name is (1-acetylazetidin-3-yl) [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate.

Molecular Properties

Compound Name(1-acetylazetidin-3-yl) [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate
PubChem CID155016088
Molecular FormulaC35H27F3N4O7S
Molecular Weight704.68 g/mol
Exact Mass704.16
IUPAC Name(1-acetylazetidin-3-yl) [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate
SMILESCC(=O)N1CC(OC(=O)Oc2c3n(ccc2=O)N(C2c4ccccc4-c4scc5c4-c4c2ccc(F)c4C(F)(F)C5)C2COCCN2C3=O)C1
InChIInChI=1S/C35H27F3N4O7S/c1-17(43)39-13-19(14-39)48-34(46)49-31-24(44)8-9-41-30(31)33(45)40-10-11-47-15-25(40)42(41)29-20-4-2-3-5-21(20)32-26-18(16-50-32)12-35(37,38)28-23(36)7-6-22(29)27(26)28/h2-9,16,19,25,29H,10-15H2,1H3
InChIKeyXPCSQWSXRYUCOW-UHFFFAOYSA-N
XLogP4.63
TPSA110.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.68
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (1-acetylazetidin-3-yl) [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-acetylazetidin-3-yl) [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate?
The IUPAC name of (1-acetylazetidin-3-yl) [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate (CID 155016088) is (1-acetylazetidin-3-yl) [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate.
What is the SMILES notation for (1-acetylazetidin-3-yl) [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate?
The canonical SMILES for (1-acetylazetidin-3-yl) [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate is CC(=O)N1CC(OC(=O)Oc2c3n(ccc2=O)N(C2c4ccccc4-c4scc5c4-c4c2ccc(F)c4C(F)(F)C5)C2COCCN2C3=O)C1.
What is the InChIKey of (1-acetylazetidin-3-yl) [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate?
The InChIKey is XPCSQWSXRYUCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F3N4O7S/c1-17(43)39-13-19(14-39)48-34(46)49-31-24(44)8-9-41-30(31)33(45)40-10-11-47-15-25(40)42(41)29-20-4-2-3-5-21(20)32-26-18(16-50-32)12-35(37,38)28-23(36)7-6-22(29)27(26)28/h2-9,16,19,25,29H,10-15H2,1H3.
What are the key properties of (1-acetylazetidin-3-yl) [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate?
(1-acetylazetidin-3-yl) [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate has a molecular weight of 704.68 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylazetidin-3-yl) [9,12-dioxo-2-(6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate is sourced from PubChem (CID 155016088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).