(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]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C27H24F2N4O5 — CID 138482129

IUPAC(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]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)[C@@H]2COCCN12
InChIInChI=1S/C27H24F2N4O5/c28-17-6-5-16-22(23(17)29)19-13-37-11-9-30(19)18-4-2-1-3-15(18)24(16)33-21-14-38-12-10-31(21)27(36)25-26(35)20(34)7-8-32(25)33/h1-8,19,21,24,35H,9-14H2/t19?,21-,24-/m1/s1
InChIKeyHUYILOIPGREKSI-JNKRKRSOSA-N
MW522.51 g/mol
LogP2.26
Rot. Bonds1

About (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]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(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]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 138482129) has the molecular formula C27H24F2N4O5 and a molecular weight of 522.51 g/mol. Its IUPAC name is (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]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(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]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID138482129
Molecular FormulaC27H24F2N4O5
Molecular Weight522.51 g/mol
Exact Mass522.17
IUPAC Name(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]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)[C@@H]2COCCN12
InChIInChI=1S/C27H24F2N4O5/c28-17-6-5-16-22(23(17)29)19-13-37-11-9-30(19)18-4-2-1-3-15(18)24(16)33-21-14-38-12-10-31(21)27(36)25-26(35)20(34)7-8-32(25)33/h1-8,19,21,24,35H,9-14H2/t19?,21-,24-/m1/s1
InChIKeyHUYILOIPGREKSI-JNKRKRSOSA-N
XLogP2.26
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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]-11-hydroxy-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-[(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]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (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]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 138482129) is (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]-11-hydroxy-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-[(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]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (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]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)[C@@H]2COCCN12.
What is the InChIKey of (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]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is HUYILOIPGREKSI-JNKRKRSOSA-N. The full InChI is InChI=1S/C27H24F2N4O5/c28-17-6-5-16-22(23(17)29)19-13-37-11-9-30(19)18-4-2-1-3-15(18)24(16)33-21-14-38-12-10-31(21)27(36)25-26(35)20(34)7-8-32(25)33/h1-8,19,21,24,35H,9-14H2/t19?,21-,24-/m1/s1.
What are the key properties of (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]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(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]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 522.51 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 138482129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).