(1R)-14-phenyl-3,10,15,22-tetrazapentacyclo[11.9.0.01,10.04,9.016,21]docosa-4,6,8,13,16,18,20-heptaene-2,11,12-trione

C24H16N4O3 — CID 7439704

IUPAC(1R)-14-phenyl-3,10,15,22-tetrazapentacyclo[11.9.0.01,10.04,9.016,21]docosa-4,6,8,13,16,18,20-heptaene-2,11,12-trione
SMILESO=C1C(=O)N2c3ccccc3NC(=O)[C@]23Nc2ccccc2NC(c2ccccc2)=C13
InChIInChI=1S/C24H16N4O3/c29-21-19-20(14-8-2-1-3-9-14)25-15-10-4-5-11-16(15)27-24(19)23(31)26-17-12-6-7-13-18(17)28(24)22(21)30/h1-13,25,27H,(H,26,31)/t24-/m1/s1
InChIKeyYLHOUASIOUQOEY-XMMPIXPASA-N
MW408.42 g/mol
LogP3.20
Rot. Bonds1

About (1R)-14-phenyl-3,10,15,22-tetrazapentacyclo[11.9.0.01,10.04,9.016,21]docosa-4,6,8,13,16,18,20-heptaene-2,11,12-trione

(1R)-14-phenyl-3,10,15,22-tetrazapentacyclo[11.9.0.01,10.04,9.016,21]docosa-4,6,8,13,16,18,20-heptaene-2,11,12-trione (PubChem CID 7439704) has the molecular formula C24H16N4O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is (1R)-14-phenyl-3,10,15,22-tetrazapentacyclo[11.9.0.01,10.04,9.016,21]docosa-4,6,8,13,16,18,20-heptaene-2,11,12-trione.

Molecular Properties

Compound Name(1R)-14-phenyl-3,10,15,22-tetrazapentacyclo[11.9.0.01,10.04,9.016,21]docosa-4,6,8,13,16,18,20-heptaene-2,11,12-trione
PubChem CID7439704
Molecular FormulaC24H16N4O3
Molecular Weight408.42 g/mol
Exact Mass408.12
IUPAC Name(1R)-14-phenyl-3,10,15,22-tetrazapentacyclo[11.9.0.01,10.04,9.016,21]docosa-4,6,8,13,16,18,20-heptaene-2,11,12-trione
SMILESO=C1C(=O)N2c3ccccc3NC(=O)[C@]23Nc2ccccc2NC(c2ccccc2)=C13
InChIInChI=1S/C24H16N4O3/c29-21-19-20(14-8-2-1-3-9-14)25-15-10-4-5-11-16(15)27-24(19)23(31)26-17-12-6-7-13-18(17)28(24)22(21)30/h1-13,25,27H,(H,26,31)/t24-/m1/s1
InChIKeyYLHOUASIOUQOEY-XMMPIXPASA-N
XLogP3.20
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1R)-14-phenyl-3,10,15,22-tetrazapentacyclo[11.9.0.01,10.04,9.016,21]docosa-4,6,8,13,16,18,20-heptaene-2,11,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-14-phenyl-3,10,15,22-tetrazapentacyclo[11.9.0.01,10.04,9.016,21]docosa-4,6,8,13,16,18,20-heptaene-2,11,12-trione?
The IUPAC name of (1R)-14-phenyl-3,10,15,22-tetrazapentacyclo[11.9.0.01,10.04,9.016,21]docosa-4,6,8,13,16,18,20-heptaene-2,11,12-trione (CID 7439704) is (1R)-14-phenyl-3,10,15,22-tetrazapentacyclo[11.9.0.01,10.04,9.016,21]docosa-4,6,8,13,16,18,20-heptaene-2,11,12-trione.
What is the SMILES notation for (1R)-14-phenyl-3,10,15,22-tetrazapentacyclo[11.9.0.01,10.04,9.016,21]docosa-4,6,8,13,16,18,20-heptaene-2,11,12-trione?
The canonical SMILES for (1R)-14-phenyl-3,10,15,22-tetrazapentacyclo[11.9.0.01,10.04,9.016,21]docosa-4,6,8,13,16,18,20-heptaene-2,11,12-trione is O=C1C(=O)N2c3ccccc3NC(=O)[C@]23Nc2ccccc2NC(c2ccccc2)=C13.
What is the InChIKey of (1R)-14-phenyl-3,10,15,22-tetrazapentacyclo[11.9.0.01,10.04,9.016,21]docosa-4,6,8,13,16,18,20-heptaene-2,11,12-trione?
The InChIKey is YLHOUASIOUQOEY-XMMPIXPASA-N. The full InChI is InChI=1S/C24H16N4O3/c29-21-19-20(14-8-2-1-3-9-14)25-15-10-4-5-11-16(15)27-24(19)23(31)26-17-12-6-7-13-18(17)28(24)22(21)30/h1-13,25,27H,(H,26,31)/t24-/m1/s1.
What are the key properties of (1R)-14-phenyl-3,10,15,22-tetrazapentacyclo[11.9.0.01,10.04,9.016,21]docosa-4,6,8,13,16,18,20-heptaene-2,11,12-trione?
(1R)-14-phenyl-3,10,15,22-tetrazapentacyclo[11.9.0.01,10.04,9.016,21]docosa-4,6,8,13,16,18,20-heptaene-2,11,12-trione has a molecular weight of 408.42 g/mol, XLogP of 3.20, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-14-phenyl-3,10,15,22-tetrazapentacyclo[11.9.0.01,10.04,9.016,21]docosa-4,6,8,13,16,18,20-heptaene-2,11,12-trione is sourced from PubChem (CID 7439704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).