N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-[(2S,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine

C24H26FN3O5 — CID 135324897

IUPACN-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-[(2S,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine
SMILESCOc1ccc(CN(c2c([N+](=O)[O-])cnc3ccc(F)cc23)[C@@H]2CCO[C@@H](C)C2)c(OC)c1
InChIInChI=1S/C24H26FN3O5/c1-15-10-18(8-9-33-15)27(14-16-4-6-19(31-2)12-23(16)32-3)24-20-11-17(25)5-7-21(20)26-13-22(24)28(29)30/h4-7,11-13,15,18H,8-10,14H2,1-3H3/t15-,18+/m0/s1
InChIKeyJNLQTJASRODXRX-MAUKXSAKSA-N
MW455.49 g/mol
LogP4.87
Rot. Bonds7

About N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-[(2S,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine

N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-[(2S,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine (PubChem CID 135324897) has the molecular formula C24H26FN3O5 and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-[(2S,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-[(2S,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine
PubChem CID135324897
Molecular FormulaC24H26FN3O5
Molecular Weight455.49 g/mol
Exact Mass455.19
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-[(2S,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine
SMILESCOc1ccc(CN(c2c([N+](=O)[O-])cnc3ccc(F)cc23)[C@@H]2CCO[C@@H](C)C2)c(OC)c1
InChIInChI=1S/C24H26FN3O5/c1-15-10-18(8-9-33-15)27(14-16-4-6-19(31-2)12-23(16)32-3)24-20-11-17(25)5-7-21(20)26-13-22(24)28(29)30/h4-7,11-13,15,18H,8-10,14H2,1-3H3/t15-,18+/m0/s1
InChIKeyJNLQTJASRODXRX-MAUKXSAKSA-N
XLogP4.87
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-[(2S,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine with MolForge

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Related Compounds

6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine;6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine
CID 159342406
6-methoxy-N-[(2S,4S)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine
CID 126666776
potassium;bis[bis(phosphanyl)phosphanyl]-[diphosphanyl(phosphanyl)phosphanyl]phosphane;6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine;4,6-dichloro-3-nitroquinoline;6-(difluoromethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine;6-(difluoromethyl)-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine;6-(difluoromethyl)-4-N-[(2R,4R)-2-methyloxan-4-yl]quinoline-3,4-diamine;2,2-difluoro-1-phenylethanone;(2R,4R)-N-[(2,4-dimethoxyphenyl)methyl]-2-methyloxan-4-amine;2-[4-[(2,4-dimethoxyphenyl)methyl-[(2R,4R)-2-methyloxan-4-yl]amino]-3-nitroquinolin-6-yl]-2,2-difluoro-1-phenylethanone;N-ethyl-N-propan-2-ylpropan-2-amine;hepta-1,3,5-triyne;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;molecular hydrogen;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;phosphane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,2-trifluoroacetic acid;tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecayne;hydroxide
CID 163726931
6-methoxy-4-methyl-3-nitroquinoline
CID 612778
6-isocyano-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine
CID 140778445
N-[(2,4-dimethoxyphenyl)methyl]-4-(3,5-dimethylpiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 112790507
2-N,4-N-dicyclopropyl-2-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 32799882
N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-6-yl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 67342804
6-methoxy-3-nitro-4-phenylquinoline
CID 139655167
1-[(2-bromo-4-fluorophenyl)methoxy]-4-methoxy-2-nitrobenzene
CID 42103728
(4-nitrophenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate
CID 66574321
2-(cyclopropylmethoxy)-4-methoxy-1-nitrobenzene
CID 140975291

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-[(2S,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-[(2S,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine (CID 135324897) is N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-[(2S,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-[(2S,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-[(2S,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine is COc1ccc(CN(c2c([N+](=O)[O-])cnc3ccc(F)cc23)[C@@H]2CCO[C@@H](C)C2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-[(2S,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine?
The InChIKey is JNLQTJASRODXRX-MAUKXSAKSA-N. The full InChI is InChI=1S/C24H26FN3O5/c1-15-10-18(8-9-33-15)27(14-16-4-6-19(31-2)12-23(16)32-3)24-20-11-17(25)5-7-21(20)26-13-22(24)28(29)30/h4-7,11-13,15,18H,8-10,14H2,1-3H3/t15-,18+/m0/s1.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-[(2S,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine?
N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-[(2S,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine has a molecular weight of 455.49 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-[(2S,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 135324897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).