3-[(4-chlorophenyl)methyl]-8-methoxy-5-(trifluoromethyl)-2,4-dihydro-[1,3]oxazino[5,6-c]quinoline

C20H16ClF3N2O2 — CID 580849

IUPAC3-[(4-chlorophenyl)methyl]-8-methoxy-5-(trifluoromethyl)-2,4-dihydro-[1,3]oxazino[5,6-c]quinoline
SMILESCOc1ccc2c3c(c(C(F)(F)F)nc2c1)CN(Cc1ccc(Cl)cc1)CO3
InChIInChI=1S/C20H16ClF3N2O2/c1-27-14-6-7-15-17(8-14)25-19(20(22,23)24)16-10-26(11-28-18(15)16)9-12-2-4-13(21)5-3-12/h2-8H,9-11H2,1H3
InChIKeyIKBCQJBSIHNSPM-UHFFFAOYSA-N
MW408.81 g/mol
LogP5.27
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]-8-methoxy-5-(trifluoromethyl)-2,4-dihydro-[1,3]oxazino[5,6-c]quinoline

3-[(4-chlorophenyl)methyl]-8-methoxy-5-(trifluoromethyl)-2,4-dihydro-[1,3]oxazino[5,6-c]quinoline (PubChem CID 580849) has the molecular formula C20H16ClF3N2O2 and a molecular weight of 408.81 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-8-methoxy-5-(trifluoromethyl)-2,4-dihydro-[1,3]oxazino[5,6-c]quinoline.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-8-methoxy-5-(trifluoromethyl)-2,4-dihydro-[1,3]oxazino[5,6-c]quinoline
PubChem CID580849
Molecular FormulaC20H16ClF3N2O2
Molecular Weight408.81 g/mol
Exact Mass408.09
IUPAC Name3-[(4-chlorophenyl)methyl]-8-methoxy-5-(trifluoromethyl)-2,4-dihydro-[1,3]oxazino[5,6-c]quinoline
SMILESCOc1ccc2c3c(c(C(F)(F)F)nc2c1)CN(Cc1ccc(Cl)cc1)CO3
InChIInChI=1S/C20H16ClF3N2O2/c1-27-14-6-7-15-17(8-14)25-19(20(22,23)24)16-10-26(11-28-18(15)16)9-12-2-4-13(21)5-3-12/h2-8H,9-11H2,1H3
InChIKeyIKBCQJBSIHNSPM-UHFFFAOYSA-N
XLogP5.27
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.81
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(4-chlorophenyl)methyl]-8-methoxy-5-(trifluoromethyl)-2,4-dihydro-[1,3]oxazino[5,6-c]quinoline with MolForge

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Related Compounds

2-Chloro-7-methoxyquinoline-3-carbaldehyde oxime
CID 9624272
5-Chloro-11-methoxy-8,20-dimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14,16,18-decaene iodide
CID 10278005
[6-chloro-7-methoxy-2-methyl-3-(2-methylphenyl)quinolin-4-yl] N,N-diethylcarbamate
CID 130267482
2-Chloro-7-methoxy-4-methylquinoline
CID 732214
6-Chloro-N-(4-methoxybenzyl)-1,2,3,4-tetrahydroacridin-9-amine (9d)
CID 122199178
4-N-(2-chloro-6-methoxyacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 48032
1,8-Octanediamine, N,N'-bis(2-chloro-6-methoxy-9-acridinyl)-
CID 100225
8-Chloro-1-(3-methoxyphenyl)-4-methyl-2,3-dihydropyrrolo[3,2-c]quinoline
CID 2815160
[8-(4-Chloro-phenyl)-7-methoxy-2-methyl-quinolin-4-yl]-dipropyl-amine
CID 44341714
N-(2-chloro-6-methoxyacridin-9-yl)-N',N'-dipropylpropane-1,3-diamine
CID 44416276
N-(2-chloro-6-methoxyacridin-9-yl)-N'-ethyl-N'-propylpropane-1,3-diamine
CID 44416328
N-(7-chloro-4-quinolyl)-3-ethyl-2,4-dihydro-1,3-benzoxazin-7-amine
CID 71453899

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-8-methoxy-5-(trifluoromethyl)-2,4-dihydro-[1,3]oxazino[5,6-c]quinoline?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-8-methoxy-5-(trifluoromethyl)-2,4-dihydro-[1,3]oxazino[5,6-c]quinoline (CID 580849) is 3-[(4-chlorophenyl)methyl]-8-methoxy-5-(trifluoromethyl)-2,4-dihydro-[1,3]oxazino[5,6-c]quinoline.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-8-methoxy-5-(trifluoromethyl)-2,4-dihydro-[1,3]oxazino[5,6-c]quinoline?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-8-methoxy-5-(trifluoromethyl)-2,4-dihydro-[1,3]oxazino[5,6-c]quinoline is COc1ccc2c3c(c(C(F)(F)F)nc2c1)CN(Cc1ccc(Cl)cc1)CO3.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-8-methoxy-5-(trifluoromethyl)-2,4-dihydro-[1,3]oxazino[5,6-c]quinoline?
The InChIKey is IKBCQJBSIHNSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O2/c1-27-14-6-7-15-17(8-14)25-19(20(22,23)24)16-10-26(11-28-18(15)16)9-12-2-4-13(21)5-3-12/h2-8H,9-11H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-8-methoxy-5-(trifluoromethyl)-2,4-dihydro-[1,3]oxazino[5,6-c]quinoline?
3-[(4-chlorophenyl)methyl]-8-methoxy-5-(trifluoromethyl)-2,4-dihydro-[1,3]oxazino[5,6-c]quinoline has a molecular weight of 408.81 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-8-methoxy-5-(trifluoromethyl)-2,4-dihydro-[1,3]oxazino[5,6-c]quinoline is sourced from PubChem (CID 580849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).