4-(2-chloro-3-fluorophenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide

C18H14ClFN4O — CID 67961420

IUPAC4-(2-chloro-3-fluorophenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c(-c3cccc(F)c3Cl)ccnc12
InChIInChI=1S/C18H14ClFN4O/c1-9-7-10(17(25)24-18(21)22)8-13-11(5-6-23-16(9)13)12-3-2-4-14(20)15(12)19/h2-8H,1H3,(H4,21,22,24,25)
InChIKeyJCCDCDCXKBWKQO-UHFFFAOYSA-N
MW356.79 g/mol
LogP3.42
Rot. Bonds2

About 4-(2-chloro-3-fluorophenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide

4-(2-chloro-3-fluorophenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide (PubChem CID 67961420) has the molecular formula C18H14ClFN4O and a molecular weight of 356.79 g/mol. Its IUPAC name is 4-(2-chloro-3-fluorophenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-3-fluorophenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide
PubChem CID67961420
Molecular FormulaC18H14ClFN4O
Molecular Weight356.79 g/mol
Exact Mass356.08
IUPAC Name4-(2-chloro-3-fluorophenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c(-c3cccc(F)c3Cl)ccnc12
InChIInChI=1S/C18H14ClFN4O/c1-9-7-10(17(25)24-18(21)22)8-13-11(5-6-23-16(9)13)12-3-2-4-14(20)15(12)19/h2-8H,1H3,(H4,21,22,24,25)
InChIKeyJCCDCDCXKBWKQO-UHFFFAOYSA-N
XLogP3.42
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.79
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-fluorophenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide?
The IUPAC name of 4-(2-chloro-3-fluorophenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide (CID 67961420) is 4-(2-chloro-3-fluorophenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide.
What is the SMILES notation for 4-(2-chloro-3-fluorophenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide?
The canonical SMILES for 4-(2-chloro-3-fluorophenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide is Cc1cc(C(=O)N=C(N)N)cc2c(-c3cccc(F)c3Cl)ccnc12.
What is the InChIKey of 4-(2-chloro-3-fluorophenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide?
The InChIKey is JCCDCDCXKBWKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O/c1-9-7-10(17(25)24-18(21)22)8-13-11(5-6-23-16(9)13)12-3-2-4-14(20)15(12)19/h2-8H,1H3,(H4,21,22,24,25).
What are the key properties of 4-(2-chloro-3-fluorophenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide?
4-(2-chloro-3-fluorophenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide has a molecular weight of 356.79 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-fluorophenyl)-N-(diaminomethylidene)-8-methylquinoline-6-carboxamide is sourced from PubChem (CID 67961420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).