N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C22H16ClF2N3O3 — CID 42618069

IUPACN-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
InChIInChI=1S/C22H16ClF2N3O3/c1-11-19(12(2)31-27-11)22(30)28(15-5-3-4-14(23)9-15)10-13-8-18(29)26-21-16(13)6-7-17(24)20(21)25/h3-9H,10H2,1-2H3,(H,26,29)
InChIKeyNJXWRFNTEGQAOD-UHFFFAOYSA-N
MW443.84 g/mol
LogP4.91
Rot. Bonds4

About N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 42618069) has the molecular formula C22H16ClF2N3O3 and a molecular weight of 443.84 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID42618069
Molecular FormulaC22H16ClF2N3O3
Molecular Weight443.84 g/mol
Exact Mass443.08
IUPAC NameN-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1
InChIInChI=1S/C22H16ClF2N3O3/c1-11-19(12(2)31-27-11)22(30)28(15-5-3-4-14(23)9-15)10-13-8-18(29)26-21-16(13)6-7-17(24)20(21)25/h3-9H,10H2,1-2H3,(H,26,29)
InChIKeyNJXWRFNTEGQAOD-UHFFFAOYSA-N
XLogP4.91
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 42618069) is N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)N(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is NJXWRFNTEGQAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O3/c1-11-19(12(2)31-27-11)22(30)28(15-5-3-4-14(23)9-15)10-13-8-18(29)26-21-16(13)6-7-17(24)20(21)25/h3-9H,10H2,1-2H3,(H,26,29).
What are the key properties of N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 443.84 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[(7,8-difluoro-2-oxo-1H-quinolin-4-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 42618069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).