(1-acetylazetidin-3-yl) [(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate

C33H31F2N5O8 — CID 138481975

IUPAC(1-acetylazetidin-3-yl) [(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9,12-dioxo-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([C@@H]2c4ccccc4N4CCOCC4c4c2ccc(F)c4F)[C@@H]2COCCN2C3=O)C1
InChIInChI=1S/C33H31F2N5O8/c1-18(41)36-14-19(15-36)47-33(44)48-31-25(42)8-9-39-30(31)32(43)38-11-13-46-17-26(38)40(39)29-20-4-2-3-5-23(20)37-10-12-45-16-24(37)27-21(29)6-7-22(34)28(27)35/h2-9,19,24,26,29H,10-17H2,1H3/t24?,26-,29-/m1/s1
InChIKeyHVXWRJAXEAHONA-SMXXFVJNSA-N
MW663.63 g/mol
LogP2.30
Rot. Bonds3

About (1-acetylazetidin-3-yl) [(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate

(1-acetylazetidin-3-yl) [(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate (PubChem CID 138481975) has the molecular formula C33H31F2N5O8 and a molecular weight of 663.63 g/mol. Its IUPAC name is (1-acetylazetidin-3-yl) [(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9,12-dioxo-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) [(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate
PubChem CID138481975
Molecular FormulaC33H31F2N5O8
Molecular Weight663.63 g/mol
Exact Mass663.21
IUPAC Name(1-acetylazetidin-3-yl) [(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9,12-dioxo-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([C@@H]2c4ccccc4N4CCOCC4c4c2ccc(F)c4F)[C@@H]2COCCN2C3=O)C1
InChIInChI=1S/C33H31F2N5O8/c1-18(41)36-14-19(15-36)47-33(44)48-31-25(42)8-9-39-30(31)32(43)38-11-13-46-17-26(38)40(39)29-20-4-2-3-5-23(20)37-10-12-45-16-24(37)27-21(29)6-7-22(34)28(27)35/h2-9,19,24,26,29H,10-17H2,1H3/t24?,26-,29-/m1/s1
InChIKeyHVXWRJAXEAHONA-SMXXFVJNSA-N
XLogP2.30
TPSA123.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.63
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (1-acetylazetidin-3-yl) [(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9,12-dioxo-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) [(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9,12-dioxo-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) [(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate (CID 138481975) is (1-acetylazetidin-3-yl) [(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9,12-dioxo-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) [(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9,12-dioxo-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) [(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9,12-dioxo-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([C@@H]2c4ccccc4N4CCOCC4c4c2ccc(F)c4F)[C@@H]2COCCN2C3=O)C1.
What is the InChIKey of (1-acetylazetidin-3-yl) [(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate?
The InChIKey is HVXWRJAXEAHONA-SMXXFVJNSA-N. The full InChI is InChI=1S/C33H31F2N5O8/c1-18(41)36-14-19(15-36)47-33(44)48-31-25(42)8-9-39-30(31)32(43)38-11-13-46-17-26(38)40(39)29-20-4-2-3-5-23(20)37-10-12-45-16-24(37)27-21(29)6-7-22(34)28(27)35/h2-9,19,24,26,29H,10-17H2,1H3/t24?,26-,29-/m1/s1.
What are the key properties of (1-acetylazetidin-3-yl) [(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate?
(1-acetylazetidin-3-yl) [(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate has a molecular weight of 663.63 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylazetidin-3-yl) [(3R)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl] carbonate is sourced from PubChem (CID 138481975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).