(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

C23H22N4O4 — CID 167283110

IUPAC(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
SMILESO=C1c2c(O)c(=O)ccn2N2CN1CCCCOc1cnccc1[C@H]2c1ccccc1
InChIInChI=1S/C23H22N4O4/c28-18-9-12-26-21(22(18)29)23(30)25-11-4-5-13-31-19-14-24-10-8-17(19)20(27(26)15-25)16-6-2-1-3-7-16/h1-3,6-10,12,14,20,29H,4-5,11,13,15H2/t20-/m1/s1
InChIKeyVMQTTZDONNSPQS-HXUWFJFHSA-N
MW418.45 g/mol
LogP2.26
Rot. Bonds1

About (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

(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 (PubChem CID 167283110) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167283110
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name(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
SMILESO=C1c2c(O)c(=O)ccn2N2CN1CCCCOc1cnccc1[C@H]2c1ccccc1
InChIInChI=1S/C23H22N4O4/c28-18-9-12-26-21(22(18)29)23(30)25-11-4-5-13-31-19-14-24-10-8-17(19)20(27(26)15-25)16-6-2-1-3-7-16/h1-3,6-10,12,14,20,29H,4-5,11,13,15H2/t20-/m1/s1
InChIKeyVMQTTZDONNSPQS-HXUWFJFHSA-N
XLogP2.26
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1c2c(O)c(=O)ccn2N2CN1CCCCOc1cnccc1[C@H]2c1ccccc1.
What is the InChIKey of (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?
The InChIKey is VMQTTZDONNSPQS-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22N4O4/c28-18-9-12-26-21(22(18)29)23(30)25-11-4-5-13-31-19-14-24-10-8-17(19)20(27(26)15-25)16-6-2-1-3-7-16/h1-3,6-10,12,14,20,29H,4-5,11,13,15H2/t20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.45 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167283110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).