5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole

C21H19N5O — CID 169279551

IUPAC5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole
SMILESc1cc2nonc2cc1C1Nc2ccc3[nH]ncc3c2C2C3CCC(C3)C12
InChIInChI=1S/C21H19N5O/c1-2-11-7-10(1)18-19(11)21(12-3-4-15-17(8-12)26-27-25-15)23-16-6-5-14-13(20(16)18)9-22-24-14/h3-6,8-11,18-19,21,23H,1-2,7H2,(H,22,24)
InChIKeyZSRLSYSOHHXBCF-UHFFFAOYSA-N
MW357.42 g/mol
LogP4.40
Rot. Bonds1

About 5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole

5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole (PubChem CID 169279551) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole
PubChem CID169279551
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole
SMILESc1cc2nonc2cc1C1Nc2ccc3[nH]ncc3c2C2C3CCC(C3)C12
InChIInChI=1S/C21H19N5O/c1-2-11-7-10(1)18-19(11)21(12-3-4-15-17(8-12)26-27-25-15)23-16-6-5-14-13(20(16)18)9-22-24-14/h3-6,8-11,18-19,21,23H,1-2,7H2,(H,22,24)
InChIKeyZSRLSYSOHHXBCF-UHFFFAOYSA-N
XLogP4.40
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole with MolForge

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Related Compounds

13-(1H-indazol-5-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279581
(2S,13R,14R)-13-(1H-indazol-6-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 170247334
6-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-1,3-benzoxazol-2-amine
CID 169279415
6-[(2S,13R,14R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]-1,3-benzothiazole
CID 169279607
13-[4-(trifluoromethyl)phenyl]-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279392
1-methyl-5-[(1R,2S,13R,14R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]indazol-3-amine
CID 169279424
(2S,13S,14R)-13-cyclopropyl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 162431267
13-thiophen-2-yl-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279463
3-fluoro-4-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)phenol
CID 169279380
3-fluoro-4-[(2S,13R,14R,15S)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]phenol
CID 169279591
2,4-difluoro-5-[(1R,2S,13R,14R,15R)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl]benzonitrile
CID 170247408
13-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraene
CID 169279536

Frequently Asked Questions

What is the IUPAC name of 5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole?
The IUPAC name of 5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole (CID 169279551) is 5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole?
The canonical SMILES for 5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole is c1cc2nonc2cc1C1Nc2ccc3[nH]ncc3c2C2C3CCC(C3)C12.
What is the InChIKey of 5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole?
The InChIKey is ZSRLSYSOHHXBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-2-11-7-10(1)18-19(11)21(12-3-4-15-17(8-12)26-27-25-15)23-16-6-5-14-13(20(16)18)9-22-24-14/h3-6,8-11,18-19,21,23H,1-2,7H2,(H,22,24).
What are the key properties of 5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole?
5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole has a molecular weight of 357.42 g/mol, XLogP of 4.40, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7,12-triazapentacyclo[13.2.1.02,14.03,11.04,8]octadeca-3(11),4(8),5,9-tetraen-13-yl)-2,1,3-benzoxadiazole is sourced from PubChem (CID 169279551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).