(3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C32H23F2N3O7S — CID 155016156

IUPAC(3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCc1oc(=O)oc1COc1c2n(ccc1=O)N([C@@H]1c3ccccc3-c3sccc3-c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
InChIInChI=1S/C32H23F2N3O7S/c1-16-23(44-32(40)43-16)14-42-29-22(38)8-10-36-28(29)31(39)35-11-12-41-15-24(35)37(36)27-17-4-2-3-5-18(17)30-20(9-13-45-30)25-19(27)6-7-21(33)26(25)34/h2-10,13,24,27H,11-12,14-15H2,1H3/t24-,27-/m1/s1
InChIKeyZZNRAVOOFZYTIB-SHQCIBLASA-N
MW631.61 g/mol
LogP4.81
Rot. Bonds4

About (3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 155016156) has the molecular formula C32H23F2N3O7S and a molecular weight of 631.61 g/mol. Its IUPAC name is (3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID155016156
Molecular FormulaC32H23F2N3O7S
Molecular Weight631.61 g/mol
Exact Mass631.12
IUPAC Name(3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCc1oc(=O)oc1COc1c2n(ccc1=O)N([C@@H]1c3ccccc3-c3sccc3-c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O
InChIInChI=1S/C32H23F2N3O7S/c1-16-23(44-32(40)43-16)14-42-29-22(38)8-10-36-28(29)31(39)35-11-12-41-15-24(35)37(36)27-17-4-2-3-5-18(17)30-20(9-13-45-30)25-19(27)6-7-21(33)26(25)34/h2-10,13,24,27H,11-12,14-15H2,1H3/t24-,27-/m1/s1
InChIKeyZZNRAVOOFZYTIB-SHQCIBLASA-N
XLogP4.81
TPSA107.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.61
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 155016156) is (3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is Cc1oc(=O)oc1COc1c2n(ccc1=O)N([C@@H]1c3ccccc3-c3sccc3-c3c1ccc(F)c3F)[C@@H]1COCCN1C2=O.
What is the InChIKey of (3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is ZZNRAVOOFZYTIB-SHQCIBLASA-N. The full InChI is InChI=1S/C32H23F2N3O7S/c1-16-23(44-32(40)43-16)14-42-29-22(38)8-10-36-28(29)31(39)35-11-12-41-15-24(35)37(36)27-17-4-2-3-5-18(17)30-20(9-13-45-30)25-19(27)6-7-21(33)26(25)34/h2-10,13,24,27H,11-12,14-15H2,1H3/t24-,27-/m1/s1.
What are the key properties of (3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 631.61 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(13S)-8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 155016156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).