1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-fluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C26H18ClFN4O4 — CID 10185610

IUPAC1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-fluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3ccc(F)cc3Cl)cc1-2
InChIInChI=1S/C26H18ClFN4O4/c27-20-9-14(28)3-7-17(20)26(34)30-15-4-1-13-2-6-18-23(25(29)33)31-32(24(18)19(13)10-15)16-5-8-21-22(11-16)36-12-35-21/h1,3-5,7-11H,2,6,12H2,(H2,29,33)(H,30,34)
InChIKeyFFWTYLWFAJVBGX-UHFFFAOYSA-N
MW504.91 g/mol
LogP4.51
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-fluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide

1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-fluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10185610) has the molecular formula C26H18ClFN4O4 and a molecular weight of 504.91 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-fluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-fluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID10185610
Molecular FormulaC26H18ClFN4O4
Molecular Weight504.91 g/mol
Exact Mass504.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-fluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESNC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3ccc(F)cc3Cl)cc1-2
InChIInChI=1S/C26H18ClFN4O4/c27-20-9-14(28)3-7-17(20)26(34)30-15-4-1-13-2-6-18-23(25(29)33)31-32(24(18)19(13)10-15)16-5-8-21-22(11-16)36-12-35-21/h1,3-5,7-11H,2,6,12H2,(H2,29,33)(H,30,34)
InChIKeyFFWTYLWFAJVBGX-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 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-fluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-fluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10185610) is 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-fluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-fluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-fluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3ccc(F)cc3Cl)cc1-2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-fluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is FFWTYLWFAJVBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN4O4/c27-20-9-14(28)3-7-17(20)26(34)30-15-4-1-13-2-6-18-23(25(29)33)31-32(24(18)19(13)10-15)16-5-8-21-22(11-16)36-12-35-21/h1,3-5,7-11H,2,6,12H2,(H2,29,33)(H,30,34).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-fluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-fluorobenzoyl)amino]-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 1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-fluorobenzoyl)amino]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10185610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).