5-benzo[h]quinolin-5-yl-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide

C27H17N3O2S — CID 122486283

IUPAC5-benzo[h]quinolin-5-yl-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
SMILESCc1nc2cccc3c2n1-c1ccc(-c2cc4ccccc4c4ncccc24)cc1S3(=O)=O
InChIInChI=1S/C27H17N3O2S/c1-16-29-22-9-4-10-24-27(22)30(16)23-12-11-18(15-25(23)33(24,31)32)21-14-17-6-2-3-7-19(17)26-20(21)8-5-13-28-26/h2-15H,1H3
InChIKeyPKFXYRACMFSVNW-UHFFFAOYSA-N
MW447.52 g/mol
LogP5.85
Rot. Bonds1

About 5-benzo[h]quinolin-5-yl-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide

5-benzo[h]quinolin-5-yl-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide (PubChem CID 122486283) has the molecular formula C27H17N3O2S and a molecular weight of 447.52 g/mol. Its IUPAC name is 5-benzo[h]quinolin-5-yl-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide.

Molecular Properties

Compound Name5-benzo[h]quinolin-5-yl-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
PubChem CID122486283
Molecular FormulaC27H17N3O2S
Molecular Weight447.52 g/mol
Exact Mass447.10
IUPAC Name5-benzo[h]quinolin-5-yl-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide
SMILESCc1nc2cccc3c2n1-c1ccc(-c2cc4ccccc4c4ncccc24)cc1S3(=O)=O
InChIInChI=1S/C27H17N3O2S/c1-16-29-22-9-4-10-24-27(22)30(16)23-12-11-18(15-25(23)33(24,31)32)21-14-17-6-2-3-7-19(17)26-20(21)8-5-13-28-26/h2-15H,1H3
InChIKeyPKFXYRACMFSVNW-UHFFFAOYSA-N
XLogP5.85
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzo[h]quinolin-5-yl-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?
The IUPAC name of 5-benzo[h]quinolin-5-yl-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide (CID 122486283) is 5-benzo[h]quinolin-5-yl-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide.
What is the SMILES notation for 5-benzo[h]quinolin-5-yl-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?
The canonical SMILES for 5-benzo[h]quinolin-5-yl-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide is Cc1nc2cccc3c2n1-c1ccc(-c2cc4ccccc4c4ncccc24)cc1S3(=O)=O.
What is the InChIKey of 5-benzo[h]quinolin-5-yl-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?
The InChIKey is PKFXYRACMFSVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3O2S/c1-16-29-22-9-4-10-24-27(22)30(16)23-12-11-18(15-25(23)33(24,31)32)21-14-17-6-2-3-7-19(17)26-20(21)8-5-13-28-26/h2-15H,1H3.
What are the key properties of 5-benzo[h]quinolin-5-yl-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide?
5-benzo[h]quinolin-5-yl-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide has a molecular weight of 447.52 g/mol, XLogP of 5.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzo[h]quinolin-5-yl-15-methyl-8λ6-thia-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene 8,8-dioxide is sourced from PubChem (CID 122486283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).