(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,3'-oxetane]-9,12-dione

C29H22F2N4O4S — CID 138481979

IUPAC(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,3'-oxetane]-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3-c3scnc3-c3c2ccc(F)c3F)[C@@H]2CC3(CCN12)COC3
InChIInChI=1S/C29H22F2N4O4S/c30-18-6-5-17-21(22(18)31)23-27(40-14-32-23)16-4-2-1-3-15(16)24(17)35-20-11-29(12-39-13-29)8-10-33(20)28(38)25-26(37)19(36)7-9-34(25)35/h1-7,9,14,20,24,37H,8,10-13H2/t20-,24-/m1/s1
InChIKeyDKCBZSZFXPZTPI-HYBUGGRVSA-N
MW560.58 g/mol
LogP4.26
Rot. Bonds1

About (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,3'-oxetane]-9,12-dione

(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,3'-oxetane]-9,12-dione (PubChem CID 138481979) has the molecular formula C29H22F2N4O4S and a molecular weight of 560.58 g/mol. Its IUPAC name is (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,3'-oxetane]-9,12-dione.

Molecular Properties

Compound Name(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,3'-oxetane]-9,12-dione
PubChem CID138481979
Molecular FormulaC29H22F2N4O4S
Molecular Weight560.58 g/mol
Exact Mass560.13
IUPAC Name(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,3'-oxetane]-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3-c3scnc3-c3c2ccc(F)c3F)[C@@H]2CC3(CCN12)COC3
InChIInChI=1S/C29H22F2N4O4S/c30-18-6-5-17-21(22(18)31)23-27(40-14-32-23)16-4-2-1-3-15(16)24(17)35-20-11-29(12-39-13-29)8-10-33(20)28(38)25-26(37)19(36)7-9-34(25)35/h1-7,9,14,20,24,37H,8,10-13H2/t20-,24-/m1/s1
InChIKeyDKCBZSZFXPZTPI-HYBUGGRVSA-N
XLogP4.26
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,3'-oxetane]-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-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,3'-oxetane]-9,12-dione?
The IUPAC name of (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,3'-oxetane]-9,12-dione (CID 138481979) is (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,3'-oxetane]-9,12-dione.
What is the SMILES notation for (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,3'-oxetane]-9,12-dione?
The canonical SMILES for (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,3'-oxetane]-9,12-dione is O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3-c3scnc3-c3c2ccc(F)c3F)[C@@H]2CC3(CCN12)COC3.
What is the InChIKey of (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,3'-oxetane]-9,12-dione?
The InChIKey is DKCBZSZFXPZTPI-HYBUGGRVSA-N. The full InChI is InChI=1S/C29H22F2N4O4S/c30-18-6-5-17-21(22(18)31)23-27(40-14-32-23)16-4-2-1-3-15(16)24(17)35-20-11-29(12-39-13-29)8-10-33(20)28(38)25-26(37)19(36)7-9-34(25)35/h1-7,9,14,20,24,37H,8,10-13H2/t20-,24-/m1/s1.
What are the key properties of (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,3'-oxetane]-9,12-dione?
(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,3'-oxetane]-9,12-dione has a molecular weight of 560.58 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,3'-oxetane]-9,12-dione is sourced from PubChem (CID 138481979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).