N-(3-chloro-4-methoxyphenyl)-2-(8-fluoro-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide

C22H21ClFN3O3 — CID 53114170

IUPACN-(3-chloro-4-methoxyphenyl)-2-(8-fluoro-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCc3[nH]c4c(C)cc(F)cc4c(=O)c3C2)cc1Cl
InChIInChI=1S/C22H21ClFN3O3/c1-12-7-13(24)8-15-21(12)26-18-5-6-27(10-16(18)22(15)29)11-20(28)25-14-3-4-19(30-2)17(23)9-14/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyNDBNVMRHNRESOT-UHFFFAOYSA-N
MW429.88 g/mol
LogP3.63
Rot. Bonds4

About N-(3-chloro-4-methoxyphenyl)-2-(8-fluoro-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide

N-(3-chloro-4-methoxyphenyl)-2-(8-fluoro-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide (PubChem CID 53114170) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-(8-fluoro-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-(8-fluoro-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
PubChem CID53114170
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-(8-fluoro-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCc3[nH]c4c(C)cc(F)cc4c(=O)c3C2)cc1Cl
InChIInChI=1S/C22H21ClFN3O3/c1-12-7-13(24)8-15-21(12)26-18-5-6-27(10-16(18)22(15)29)11-20(28)25-14-3-4-19(30-2)17(23)9-14/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyNDBNVMRHNRESOT-UHFFFAOYSA-N
XLogP3.63
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-(8-methoxy-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
CID 53337965
ethyl 4-[[2-(8-methoxy-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate
CID 50827516
2-(6,7-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)-N-(3,4-dimethylphenyl)acetamide
CID 53114076
N-(3-chloro-4-methoxyphenyl)-2-(5,8-dimethyl-10-oxo-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl)acetamide
CID 53113963
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2545808
N-(2,5-dimethoxyphenyl)-2-(6,9-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide
CID 53113975
ethyl 4-[[2-(6,7-dimethyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetyl]amino]benzoate
CID 53114075
2-(7-chloro-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 53113990
N-(3-chloro-4-methoxyphenyl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 60514235
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87019465
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 17476856
N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 4571026

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(8-fluoro-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-(8-fluoro-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide (CID 53114170) is N-(3-chloro-4-methoxyphenyl)-2-(8-fluoro-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-(8-fluoro-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-(8-fluoro-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide is COc1ccc(NC(=O)CN2CCc3[nH]c4c(C)cc(F)cc4c(=O)c3C2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-(8-fluoro-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide?
The InChIKey is NDBNVMRHNRESOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c1-12-7-13(24)8-15-21(12)26-18-5-6-27(10-16(18)22(15)29)11-20(28)25-14-3-4-19(30-2)17(23)9-14/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-(8-fluoro-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide?
N-(3-chloro-4-methoxyphenyl)-2-(8-fluoro-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide has a molecular weight of 429.88 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-(8-fluoro-6-methyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridin-2-yl)acetamide is sourced from PubChem (CID 53114170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).