(11R,15S)-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,17,19,21-octaene-12,14-dione

C21H15N3O2 — CID 100972317

IUPAC(11R,15S)-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,17,19,21-octaene-12,14-dione
SMILESCN1C(=O)[C@@H]2c3c([nH]c4ccccc34)-c3[nH]c4ccccc4c3[C@@H]2C1=O
InChIInChI=1S/C21H15N3O2/c1-24-20(25)16-14-10-6-2-4-8-12(10)22-18(14)19-15(17(16)21(24)26)11-7-3-5-9-13(11)23-19/h2-9,16-17,22-23H,1H3/t16-,17+
InChIKeyPNFBQKYDDKLPTH-CALCHBBNSA-N
MW341.37 g/mol
LogP3.50
Rot. Bonds

About (11R,15S)-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,17,19,21-octaene-12,14-dione

(11R,15S)-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,17,19,21-octaene-12,14-dione (PubChem CID 100972317) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is (11R,15S)-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,17,19,21-octaene-12,14-dione.

Molecular Properties

Compound Name(11R,15S)-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,17,19,21-octaene-12,14-dione
PubChem CID100972317
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name(11R,15S)-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,17,19,21-octaene-12,14-dione
SMILESCN1C(=O)[C@@H]2c3c([nH]c4ccccc34)-c3[nH]c4ccccc4c3[C@@H]2C1=O
InChIInChI=1S/C21H15N3O2/c1-24-20(25)16-14-10-6-2-4-8-12(10)22-18(14)19-15(17(16)21(24)26)11-7-3-5-9-13(11)23-19/h2-9,16-17,22-23H,1H3/t16-,17+
InChIKeyPNFBQKYDDKLPTH-CALCHBBNSA-N
XLogP3.50
TPSA68.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (11R,15S)-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,17,19,21-octaene-12,14-dione with MolForge

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

Launch Full Analysis

Related Compounds

23-methoxy-13-methyl-3,13,16-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(23),2(10),4,6,8,17,19,21-octaene-12,14-dione
CID 163434113
11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene
CID 139198359
10H-acridin-9-one;ethane
CID 91525380
11,30-bis(4-methylphenyl)-3,19,22,38-tetrazanonacyclo[29.7.0.02,10.04,9.012,20.013,18.021,29.023,28.032,37]octatriaconta-1(31),2(10),4,6,8,12(20),13,15,17,21(29),23,25,27,32,34,36-hexadecaene;methylsulfinylmethane
CID 139198358
10H-acridin-9-one
CID 22753806
(3aR,5R,10cR)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione
CID 14381905
(3aS,5S,10cS)-5-methyl-2-phenyl-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione
CID 102059616
bis(9H-carbazole);ethane
CID 145072085
9H-carbazole;ethane
CID 91098062
(3aS,10cS)-2-[2-(dimethylamino)ethyl]-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione
CID 11872765
(3aR,10cR)-2-[2-(dimethylamino)ethyl]-4,5,6,10c-tetrahydro-3aH-pyrrolo[3,4-c]carbazole-1,3-dione
CID 928621
3-(dimethylamino)-1H-quinazoline-2,4-dione
CID 3058904

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,17,19,21-octaene-12,14-dione?
The IUPAC name of (11R,15S)-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,17,19,21-octaene-12,14-dione (CID 100972317) is (11R,15S)-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,17,19,21-octaene-12,14-dione.
What is the SMILES notation for (11R,15S)-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,17,19,21-octaene-12,14-dione?
The canonical SMILES for (11R,15S)-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,17,19,21-octaene-12,14-dione is CN1C(=O)[C@@H]2c3c([nH]c4ccccc34)-c3[nH]c4ccccc4c3[C@@H]2C1=O.
What is the InChIKey of (11R,15S)-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,17,19,21-octaene-12,14-dione?
The InChIKey is PNFBQKYDDKLPTH-CALCHBBNSA-N. The full InChI is InChI=1S/C21H15N3O2/c1-24-20(25)16-14-10-6-2-4-8-12(10)22-18(14)19-15(17(16)21(24)26)11-7-3-5-9-13(11)23-19/h2-9,16-17,22-23H,1H3/t16-,17+.
What are the key properties of (11R,15S)-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,17,19,21-octaene-12,14-dione?
(11R,15S)-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,17,19,21-octaene-12,14-dione has a molecular weight of 341.37 g/mol, XLogP of 3.50, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-13-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,17,19,21-octaene-12,14-dione is sourced from PubChem (CID 100972317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).