(3S)-1,7-diazapentacyclo[11.7.1.03,7.09,21.014,19]henicosa-9,11,13(21),14,16,18-hexaene-2,8-dione

C19H16N2O2 — CID 11738255

IUPAC(3S)-1,7-diazapentacyclo[11.7.1.03,7.09,21.014,19]henicosa-9,11,13(21),14,16,18-hexaene-2,8-dione
SMILESO=C1[C@@H]2CCCN2C(=O)c2cccc3c2N1Cc1ccccc1-3
InChIInChI=1S/C19H16N2O2/c22-18-15-8-3-7-14-13-6-2-1-5-12(13)11-21(17(14)15)19(23)16-9-4-10-20(16)18/h1-3,5-8,16H,4,9-11H2/t16-/m0/s1
InChIKeyRFWBQCDFGWLFTK-INIZCTEOSA-N
MW304.35 g/mol
LogP2.82
Rot. Bonds

About (3S)-1,7-diazapentacyclo[11.7.1.03,7.09,21.014,19]henicosa-9,11,13(21),14,16,18-hexaene-2,8-dione

(3S)-1,7-diazapentacyclo[11.7.1.03,7.09,21.014,19]henicosa-9,11,13(21),14,16,18-hexaene-2,8-dione (PubChem CID 11738255) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (3S)-1,7-diazapentacyclo[11.7.1.03,7.09,21.014,19]henicosa-9,11,13(21),14,16,18-hexaene-2,8-dione.

Molecular Properties

Compound Name(3S)-1,7-diazapentacyclo[11.7.1.03,7.09,21.014,19]henicosa-9,11,13(21),14,16,18-hexaene-2,8-dione
PubChem CID11738255
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name(3S)-1,7-diazapentacyclo[11.7.1.03,7.09,21.014,19]henicosa-9,11,13(21),14,16,18-hexaene-2,8-dione
SMILESO=C1[C@@H]2CCCN2C(=O)c2cccc3c2N1Cc1ccccc1-3
InChIInChI=1S/C19H16N2O2/c22-18-15-8-3-7-14-13-6-2-1-5-12(13)11-21(17(14)15)19(23)16-9-4-10-20(16)18/h1-3,5-8,16H,4,9-11H2/t16-/m0/s1
InChIKeyRFWBQCDFGWLFTK-INIZCTEOSA-N
XLogP2.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S)-1,7-diazapentacyclo[11.7.1.03,7.09,21.014,19]henicosa-9,11,13(21),14,16,18-hexaene-2,8-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

7-methyl-7,10-diazatetracyclo[8.7.1.05,18.012,17]octadeca-1(18),2,4,12,14,16-hexaene-6,9-dione
CID 101264986
9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,12,14-hexaene-10,11-dione
CID 66552597
2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944954
2-(2-fluorophenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944245
2-(2-iodophenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944474
2-(5,6,7,8-tetrahydronaphthalen-1-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79924395
1,12-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-3,5,7-triene-11,17-dione
CID 21355157
5-benzyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16653478
2-(2,6-difluorophenyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944389
(6aS)-5-(2-pyrrolidin-1-ylethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 46960137
4-amino-2-(1-oxido-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 163486436
5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 75238889

Frequently Asked Questions

What is the IUPAC name of (3S)-1,7-diazapentacyclo[11.7.1.03,7.09,21.014,19]henicosa-9,11,13(21),14,16,18-hexaene-2,8-dione?
The IUPAC name of (3S)-1,7-diazapentacyclo[11.7.1.03,7.09,21.014,19]henicosa-9,11,13(21),14,16,18-hexaene-2,8-dione (CID 11738255) is (3S)-1,7-diazapentacyclo[11.7.1.03,7.09,21.014,19]henicosa-9,11,13(21),14,16,18-hexaene-2,8-dione.
What is the SMILES notation for (3S)-1,7-diazapentacyclo[11.7.1.03,7.09,21.014,19]henicosa-9,11,13(21),14,16,18-hexaene-2,8-dione?
The canonical SMILES for (3S)-1,7-diazapentacyclo[11.7.1.03,7.09,21.014,19]henicosa-9,11,13(21),14,16,18-hexaene-2,8-dione is O=C1[C@@H]2CCCN2C(=O)c2cccc3c2N1Cc1ccccc1-3.
What is the InChIKey of (3S)-1,7-diazapentacyclo[11.7.1.03,7.09,21.014,19]henicosa-9,11,13(21),14,16,18-hexaene-2,8-dione?
The InChIKey is RFWBQCDFGWLFTK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H16N2O2/c22-18-15-8-3-7-14-13-6-2-1-5-12(13)11-21(17(14)15)19(23)16-9-4-10-20(16)18/h1-3,5-8,16H,4,9-11H2/t16-/m0/s1.
What are the key properties of (3S)-1,7-diazapentacyclo[11.7.1.03,7.09,21.014,19]henicosa-9,11,13(21),14,16,18-hexaene-2,8-dione?
(3S)-1,7-diazapentacyclo[11.7.1.03,7.09,21.014,19]henicosa-9,11,13(21),14,16,18-hexaene-2,8-dione has a molecular weight of 304.35 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,7-diazapentacyclo[11.7.1.03,7.09,21.014,19]henicosa-9,11,13(21),14,16,18-hexaene-2,8-dione is sourced from PubChem (CID 11738255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).