8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

C27H22ClFN4O4 — CID 10301651

IUPAC8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCOc1cc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)cc1OC
InChIInChI=1S/C27H22ClFN4O4/c1-36-22-12-20(21(28)13-23(22)37-2)27(35)31-16-7-3-14-4-10-18-24(26(30)34)32-33(25(18)19(14)11-16)17-8-5-15(29)6-9-17/h3,5-9,11-13H,4,10H2,1-2H3,(H2,30,34)(H,31,35)
InChIKeyIUYURIXTOQAKKX-UHFFFAOYSA-N
MW520.95 g/mol
LogP4.80
Rot. Bonds6

About 8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 10301651) has the molecular formula C27H22ClFN4O4 and a molecular weight of 520.95 g/mol. Its IUPAC name is 8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID10301651
Molecular FormulaC27H22ClFN4O4
Molecular Weight520.95 g/mol
Exact Mass520.13
IUPAC Name8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCOc1cc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)cc1OC
InChIInChI=1S/C27H22ClFN4O4/c1-36-22-12-20(21(28)13-23(22)37-2)27(35)31-16-7-3-14-4-10-18-24(26(30)34)32-33(25(18)19(14)11-16)17-8-5-15(29)6-9-17/h3,5-9,11-13H,4,10H2,1-2H3,(H2,30,34)(H,31,35)
InChIKeyIUYURIXTOQAKKX-UHFFFAOYSA-N
XLogP4.80
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.95
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 10301651) is 8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is COc1cc(Cl)c(C(=O)Nc2ccc3c(c2)-c2c(c(C(N)=O)nn2-c2ccc(F)cc2)CC3)cc1OC.
What is the InChIKey of 8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is IUYURIXTOQAKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN4O4/c1-36-22-12-20(21(28)13-23(22)37-2)27(35)31-16-7-3-14-4-10-18-24(26(30)34)32-33(25(18)19(14)11-16)17-8-5-15(29)6-9-17/h3,5-9,11-13H,4,10H2,1-2H3,(H2,30,34)(H,31,35).
What are the key properties of 8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 520.95 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chloro-4,5-dimethoxybenzoyl)amino]-1-(4-fluorophenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 10301651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).