(1R,12S)-20-methyl-20-azapentacyclo[10.7.1.02,11.04,9.013,18]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione

C20H13NO3 — CID 121491838

IUPAC(1R,12S)-20-methyl-20-azapentacyclo[10.7.1.02,11.04,9.013,18]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione
SMILESCN1[C@H]2C(=O)c3ccccc3[C@H]1C1=C2C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H13NO3/c1-21-16-10-6-2-3-7-11(10)20(24)17(21)15-14(16)18(22)12-8-4-5-9-13(12)19(15)23/h2-9,16-17H,1H3/t16-,17+/m0/s1
InChIKeyKAYRGFYBCCETPE-DLBZAZTESA-N
MW315.33 g/mol
LogP2.61
Rot. Bonds

About (1R,12S)-20-methyl-20-azapentacyclo[10.7.1.02,11.04,9.013,18]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione

(1R,12S)-20-methyl-20-azapentacyclo[10.7.1.02,11.04,9.013,18]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione (PubChem CID 121491838) has the molecular formula C20H13NO3 and a molecular weight of 315.33 g/mol. Its IUPAC name is (1R,12S)-20-methyl-20-azapentacyclo[10.7.1.02,11.04,9.013,18]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione.

Molecular Properties

Compound Name(1R,12S)-20-methyl-20-azapentacyclo[10.7.1.02,11.04,9.013,18]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione
PubChem CID121491838
Molecular FormulaC20H13NO3
Molecular Weight315.33 g/mol
Exact Mass315.09
IUPAC Name(1R,12S)-20-methyl-20-azapentacyclo[10.7.1.02,11.04,9.013,18]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione
SMILESCN1[C@H]2C(=O)c3ccccc3[C@H]1C1=C2C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H13NO3/c1-21-16-10-6-2-3-7-11(10)20(24)17(21)15-14(16)18(22)12-8-4-5-9-13(12)19(15)23/h2-9,16-17H,1H3/t16-,17+/m0/s1
InChIKeyKAYRGFYBCCETPE-DLBZAZTESA-N
XLogP2.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (1R,12S)-20-methyl-20-azapentacyclo[10.7.1.02,11.04,9.013,18]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,12S)-20-methyl-20-azapentacyclo[10.7.1.02,11.04,9.013,18]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione?
The IUPAC name of (1R,12S)-20-methyl-20-azapentacyclo[10.7.1.02,11.04,9.013,18]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione (CID 121491838) is (1R,12S)-20-methyl-20-azapentacyclo[10.7.1.02,11.04,9.013,18]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione.
What is the SMILES notation for (1R,12S)-20-methyl-20-azapentacyclo[10.7.1.02,11.04,9.013,18]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione?
The canonical SMILES for (1R,12S)-20-methyl-20-azapentacyclo[10.7.1.02,11.04,9.013,18]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione is CN1[C@H]2C(=O)c3ccccc3[C@H]1C1=C2C(=O)c2ccccc2C1=O.
What is the InChIKey of (1R,12S)-20-methyl-20-azapentacyclo[10.7.1.02,11.04,9.013,18]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione?
The InChIKey is KAYRGFYBCCETPE-DLBZAZTESA-N. The full InChI is InChI=1S/C20H13NO3/c1-21-16-10-6-2-3-7-11(10)20(24)17(21)15-14(16)18(22)12-8-4-5-9-13(12)19(15)23/h2-9,16-17H,1H3/t16-,17+/m0/s1.
What are the key properties of (1R,12S)-20-methyl-20-azapentacyclo[10.7.1.02,11.04,9.013,18]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione?
(1R,12S)-20-methyl-20-azapentacyclo[10.7.1.02,11.04,9.013,18]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione has a molecular weight of 315.33 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-20-methyl-20-azapentacyclo[10.7.1.02,11.04,9.013,18]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione is sourced from PubChem (CID 121491838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).