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

C26H20N4O5 — CID 138482288

IUPAC(3R)-11-hydroxy-2-[(13S)-3-oxa-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl]-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]2c3ccccc3-c3ncoc3-c3ccccc32)[C@@H]2COCCN12
InChIInChI=1S/C26H20N4O5/c31-19-9-10-29-23(24(19)32)26(33)28-11-12-34-13-20(28)30(29)22-16-6-2-1-5-15(16)21-25(35-14-27-21)18-8-4-3-7-17(18)22/h1-10,14,20,22,32H,11-13H2/t20-,22+/m1/s1
InChIKeyUUYBVEFXVFFTME-IRLDBZIGSA-N
MW468.47 g/mol
LogP2.73
Rot. Bonds1

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

(3R)-11-hydroxy-2-[(13S)-3-oxa-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 138482288) has the molecular formula C26H20N4O5 and a molecular weight of 468.47 g/mol. Its IUPAC name is (3R)-11-hydroxy-2-[(13S)-3-oxa-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-11-hydroxy-2-[(13S)-3-oxa-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID138482288
Molecular FormulaC26H20N4O5
Molecular Weight468.47 g/mol
Exact Mass468.14
IUPAC Name(3R)-11-hydroxy-2-[(13S)-3-oxa-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl]-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]2c3ccccc3-c3ncoc3-c3ccccc32)[C@@H]2COCCN12
InChIInChI=1S/C26H20N4O5/c31-19-9-10-29-23(24(19)32)26(33)28-11-12-34-13-20(28)30(29)22-16-6-2-1-5-15(16)21-25(35-14-27-21)18-8-4-3-7-17(18)22/h1-10,14,20,22,32H,11-13H2/t20-,22+/m1/s1
InChIKeyUUYBVEFXVFFTME-IRLDBZIGSA-N
XLogP2.73
TPSA101.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-11-hydroxy-2-[(13S)-3-oxa-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl]-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)-11-hydroxy-2-[(13S)-3-oxa-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-11-hydroxy-2-[(13S)-3-oxa-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 138482288) is (3R)-11-hydroxy-2-[(13S)-3-oxa-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl]-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)-11-hydroxy-2-[(13S)-3-oxa-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-11-hydroxy-2-[(13S)-3-oxa-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl]-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]2c3ccccc3-c3ncoc3-c3ccccc32)[C@@H]2COCCN12.
What is the InChIKey of (3R)-11-hydroxy-2-[(13S)-3-oxa-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is UUYBVEFXVFFTME-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H20N4O5/c31-19-9-10-29-23(24(19)32)26(33)28-11-12-34-13-20(28)30(29)22-16-6-2-1-5-15(16)21-25(35-14-27-21)18-8-4-3-7-17(18)22/h1-10,14,20,22,32H,11-13H2/t20-,22+/m1/s1.
What are the key properties of (3R)-11-hydroxy-2-[(13S)-3-oxa-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-11-hydroxy-2-[(13S)-3-oxa-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 468.47 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-hydroxy-2-[(13S)-3-oxa-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 138482288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).