N-[(2-chloro-7-methoxyquinolin-3-yl)-diethoxyphosphorylmethyl]-3-fluoroaniline

C21H23ClFN2O4P — CID 24939117

IUPACN-[(2-chloro-7-methoxyquinolin-3-yl)-diethoxyphosphorylmethyl]-3-fluoroaniline
SMILESCCOP(=O)(OCC)C(Nc1cccc(F)c1)c1cc2ccc(OC)cc2nc1Cl
InChIInChI=1S/C21H23ClFN2O4P/c1-4-28-30(26,29-5-2)21(24-16-8-6-7-15(23)12-16)18-11-14-9-10-17(27-3)13-19(14)25-20(18)22/h6-13,21,24H,4-5H2,1-3H3
InChIKeyRRTDNDNIPVNIFF-UHFFFAOYSA-N
MW452.85 g/mol
LogP6.41
Rot. Bonds9

About N-[(2-chloro-7-methoxyquinolin-3-yl)-diethoxyphosphorylmethyl]-3-fluoroaniline

N-[(2-chloro-7-methoxyquinolin-3-yl)-diethoxyphosphorylmethyl]-3-fluoroaniline (PubChem CID 24939117) has the molecular formula C21H23ClFN2O4P and a molecular weight of 452.85 g/mol. Its IUPAC name is N-[(2-chloro-7-methoxyquinolin-3-yl)-diethoxyphosphorylmethyl]-3-fluoroaniline.

Molecular Properties

Compound NameN-[(2-chloro-7-methoxyquinolin-3-yl)-diethoxyphosphorylmethyl]-3-fluoroaniline
PubChem CID24939117
Molecular FormulaC21H23ClFN2O4P
Molecular Weight452.85 g/mol
Exact Mass452.11
IUPAC NameN-[(2-chloro-7-methoxyquinolin-3-yl)-diethoxyphosphorylmethyl]-3-fluoroaniline
SMILESCCOP(=O)(OCC)C(Nc1cccc(F)c1)c1cc2ccc(OC)cc2nc1Cl
InChIInChI=1S/C21H23ClFN2O4P/c1-4-28-30(26,29-5-2)21(24-16-8-6-7-15(23)12-16)18-11-14-9-10-17(27-3)13-19(14)25-20(18)22/h6-13,21,24H,4-5H2,1-3H3
InChIKeyRRTDNDNIPVNIFF-UHFFFAOYSA-N
XLogP6.41
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.85
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline
CID 21210989
N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-3,5-difluoroaniline
CID 46551954
2-chloro-3-fluoro-7-methoxyquinoline
CID 22030591
3-chloro-N-[diethoxyphosphoryl-[5,6-dimethoxy-3-(4-methoxyphenyl)-1-benzofuran-2-yl]methyl]aniline
CID 156756315
N-[(R)-diethoxyphosphoryl(1H-indol-3-yl)methyl]-4-methoxyaniline
CID 7034048
(1S,3S)-1-(2-chloro-7-methoxyquinolin-3-yl)butane-1,3-diol
CID 10265756
N-[diethoxyphosphoryl-(3-fluorophenyl)methyl]-2-fluoroaniline
CID 16744084
3-chloro-N-[diethoxyphosphoryl-[4-(dimethylamino)phenyl]methyl]aniline
CID 21210791
N-[diethoxyphosphoryl-(2-fluorophenyl)methyl]-3-nitroaniline
CID 21210822
N-[bis(diethoxyphosphoryl)methyl]-4-methoxyaniline
CID 101468043
3-fluoro-N-[3-(4-methoxyphenoxy)propyl]aniline
CID 82096015
N-[(2-chloro-4-methoxyphenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 43562123

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-7-methoxyquinolin-3-yl)-diethoxyphosphorylmethyl]-3-fluoroaniline?
The IUPAC name of N-[(2-chloro-7-methoxyquinolin-3-yl)-diethoxyphosphorylmethyl]-3-fluoroaniline (CID 24939117) is N-[(2-chloro-7-methoxyquinolin-3-yl)-diethoxyphosphorylmethyl]-3-fluoroaniline.
What is the SMILES notation for N-[(2-chloro-7-methoxyquinolin-3-yl)-diethoxyphosphorylmethyl]-3-fluoroaniline?
The canonical SMILES for N-[(2-chloro-7-methoxyquinolin-3-yl)-diethoxyphosphorylmethyl]-3-fluoroaniline is CCOP(=O)(OCC)C(Nc1cccc(F)c1)c1cc2ccc(OC)cc2nc1Cl.
What is the InChIKey of N-[(2-chloro-7-methoxyquinolin-3-yl)-diethoxyphosphorylmethyl]-3-fluoroaniline?
The InChIKey is RRTDNDNIPVNIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN2O4P/c1-4-28-30(26,29-5-2)21(24-16-8-6-7-15(23)12-16)18-11-14-9-10-17(27-3)13-19(14)25-20(18)22/h6-13,21,24H,4-5H2,1-3H3.
What are the key properties of N-[(2-chloro-7-methoxyquinolin-3-yl)-diethoxyphosphorylmethyl]-3-fluoroaniline?
N-[(2-chloro-7-methoxyquinolin-3-yl)-diethoxyphosphorylmethyl]-3-fluoroaniline has a molecular weight of 452.85 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-7-methoxyquinolin-3-yl)-diethoxyphosphorylmethyl]-3-fluoroaniline is sourced from PubChem (CID 24939117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).