8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

C26H18ClFN4O4 — CID 10278900

IUPAC8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc4c(cc3Cl)OCO4)cc1-2
InChIInChI=1S/C26H18ClFN4O4/c27-20-11-22-21(35-12-36-22)10-19(20)26(34)30-15-5-1-13-2-8-17-23(25(29)33)31-32(24(17)18(13)9-15)16-6-3-14(28)4-7-16/h1,3-7,9-11H,2,8,12H2,(H2,29,33)(H,30,34)
InChIKeySNCVIGFEKRFSQE-UHFFFAOYSA-N
MW504.91 g/mol
LogP4.51
Rot. Bonds4

About 8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10278900) has the molecular formula C26H18ClFN4O4 and a molecular weight of 504.91 g/mol. Its IUPAC name is 8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID10278900
Molecular FormulaC26H18ClFN4O4
Molecular Weight504.91 g/mol
Exact Mass504.10
IUPAC Name8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc4c(cc3Cl)OCO4)cc1-2
InChIInChI=1S/C26H18ClFN4O4/c27-20-11-22-21(35-12-36-22)10-19(20)26(34)30-15-5-1-13-2-8-17-23(25(29)33)31-32(24(17)18(13)9-15)16-6-3-14(28)4-7-16/h1,3-7,9-11H,2,8,12H2,(H2,29,33)(H,30,34)
InChIKeySNCVIGFEKRFSQE-UHFFFAOYSA-N
XLogP4.51
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.91
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10278900) is 8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)c3cc4c(cc3Cl)OCO4)cc1-2.
What is the InChIKey of 8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is SNCVIGFEKRFSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN4O4/c27-20-11-22-21(35-12-36-22)10-19(20)26(34)30-15-5-1-13-2-8-17-23(25(29)33)31-32(24(17)18(13)9-15)16-6-3-14(28)4-7-16/h1,3-7,9-11H,2,8,12H2,(H2,29,33)(H,30,34).
What are the key properties of 8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 504.91 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-chloro-1,3-benzodioxole-5-carbonyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10278900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).