(2S,12R)-13-cyclobutyl-16-hydroxy-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione

C26H25N3O4 — CID 168831825

IUPAC(2S,12R)-13-cyclobutyl-16-hydroxy-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione
SMILESO=C1c2c(O)c(=O)ccn2N2[C@@H](c3ccccc3)c3ccccc3OCC[C@@H]2N1C1CCC1
InChIInChI=1S/C26H25N3O4/c30-20-13-15-27-24(25(20)31)26(32)28(18-9-6-10-18)22-14-16-33-21-12-5-4-11-19(21)23(29(22)27)17-7-2-1-3-8-17/h1-5,7-8,11-13,15,18,22-23,31H,6,9-10,14,16H2/t22-,23+/m1/s1
InChIKeyGATIREBBFMBNKN-PKTZIBPZSA-N
MW443.50 g/mol
LogP3.40
Rot. Bonds2

About (2S,12R)-13-cyclobutyl-16-hydroxy-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione

(2S,12R)-13-cyclobutyl-16-hydroxy-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione (PubChem CID 168831825) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is (2S,12R)-13-cyclobutyl-16-hydroxy-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione.

Molecular Properties

Compound Name(2S,12R)-13-cyclobutyl-16-hydroxy-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione
PubChem CID168831825
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name(2S,12R)-13-cyclobutyl-16-hydroxy-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione
SMILESO=C1c2c(O)c(=O)ccn2N2[C@@H](c3ccccc3)c3ccccc3OCC[C@@H]2N1C1CCC1
InChIInChI=1S/C26H25N3O4/c30-20-13-15-27-24(25(20)31)26(32)28(18-9-6-10-18)22-14-16-33-21-12-5-4-11-19(21)23(29(22)27)17-7-2-1-3-8-17/h1-5,7-8,11-13,15,18,22-23,31H,6,9-10,14,16H2/t22-,23+/m1/s1
InChIKeyGATIREBBFMBNKN-PKTZIBPZSA-N
XLogP3.40
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,12S)-13-cyclobutyl-2-phenyl-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione
CID 168831786
(2S,13R)-17-hydroxy-14-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[11.8.0.03,8.016,21]henicosa-3,5,7,16,19-pentaene-15,18-dione
CID 168831796
(2R)-5,6-difluoro-16-hydroxy-13-methyl-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione
CID 168831850
(2R)-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,16,19-pentaene-15,18-dione
CID 152934986
(2R)-17-hydroxy-2-phenyl-9-oxa-1,6,14,21-tetrazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,16,19-pentaene-15,18-dione
CID 167283110
9-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
CID 170063856
(2S)-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,16,19-pentaene-15,18-dione
CID 167028056
(1S,11S,13S)-7-hydroxy-16-oxa-23-thia-2,3,10-triazaheptacyclo[15.12.1.12,10.03,8.011,13.021,30.024,29]hentriaconta-4,7,17,19,21(30),24,26,28-octaene-6,9-dione
CID 164607651
(3R)-N-cyclopropyl-2-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-11-hydroxy-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-7-carboxamide
CID 166970144
(3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689083
(3R)-2-[(10R)-2,3,3a,5,10,10a-hexahydro-1H-cyclopenta[c][2]benzothiepin-10-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 155015773
(2S,11Z)-7-chloro-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 164607579

Frequently Asked Questions

What is the IUPAC name of (2S,12R)-13-cyclobutyl-16-hydroxy-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione?
The IUPAC name of (2S,12R)-13-cyclobutyl-16-hydroxy-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione (CID 168831825) is (2S,12R)-13-cyclobutyl-16-hydroxy-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione.
What is the SMILES notation for (2S,12R)-13-cyclobutyl-16-hydroxy-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione?
The canonical SMILES for (2S,12R)-13-cyclobutyl-16-hydroxy-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione is O=C1c2c(O)c(=O)ccn2N2[C@@H](c3ccccc3)c3ccccc3OCC[C@@H]2N1C1CCC1.
What is the InChIKey of (2S,12R)-13-cyclobutyl-16-hydroxy-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione?
The InChIKey is GATIREBBFMBNKN-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H25N3O4/c30-20-13-15-27-24(25(20)31)26(32)28(18-9-6-10-18)22-14-16-33-21-12-5-4-11-19(21)23(29(22)27)17-7-2-1-3-8-17/h1-5,7-8,11-13,15,18,22-23,31H,6,9-10,14,16H2/t22-,23+/m1/s1.
What are the key properties of (2S,12R)-13-cyclobutyl-16-hydroxy-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione?
(2S,12R)-13-cyclobutyl-16-hydroxy-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione has a molecular weight of 443.50 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,12R)-13-cyclobutyl-16-hydroxy-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione is sourced from PubChem (CID 168831825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).