N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine

C21H21FN4O3 — CID 133436805

IUPACN-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine
SMILESCc1cc(NCc2ccc(N3CCOCC3)c(F)c2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C21H21FN4O3/c1-14-11-18(16-3-2-4-20(26(27)28)21(16)24-14)23-13-15-5-6-19(17(22)12-15)25-7-9-29-10-8-25/h2-6,11-12H,7-10,13H2,1H3,(H,23,24)
InChIKeyUGARKHBLPFVKLY-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.04
Rot. Bonds5

About N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine

N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine (PubChem CID 133436805) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine
PubChem CID133436805
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC NameN-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine
SMILESCc1cc(NCc2ccc(N3CCOCC3)c(F)c2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C21H21FN4O3/c1-14-11-18(16-3-2-4-20(26(27)28)21(16)24-14)23-13-15-5-6-19(17(22)12-15)25-7-9-29-10-8-25/h2-6,11-12H,7-10,13H2,1H3,(H,23,24)
InChIKeyUGARKHBLPFVKLY-UHFFFAOYSA-N
XLogP4.04
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-8-nitroquinolin-4-amine
CID 133436329
2-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-8-nitroquinolin-4-amine
CID 133436556
2-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-8-nitroquinolin-4-amine
CID 133436327
N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]naphthalen-1-amine
CID 91674377
N-[(3,4-dichlorophenyl)methyl]-2-methyl-8-morpholin-4-ylquinolin-4-amine
CID 25217464
1-[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
CID 133436361
1-[[3-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]methyl]pyrrolidin-2-one
CID 133436664
3-methyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
CID 91674371
N-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436706
[4-[[(2-methyl-8-nitroquinolin-4-yl)amino]methyl]phenyl]urea
CID 133436481
N,2-dimethyl-N-[(4-morpholin-4-ylphenyl)methyl]-8-nitroquinolin-4-amine
CID 133436364
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)methyl]aniline
CID 91674372

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine?
The IUPAC name of N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine (CID 133436805) is N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine.
What is the SMILES notation for N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine?
The canonical SMILES for N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine is Cc1cc(NCc2ccc(N3CCOCC3)c(F)c2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine?
The InChIKey is UGARKHBLPFVKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-14-11-18(16-3-2-4-20(26(27)28)21(16)24-14)23-13-15-5-6-19(17(22)12-15)25-7-9-29-10-8-25/h2-6,11-12H,7-10,13H2,1H3,(H,23,24).
What are the key properties of N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine?
N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine has a molecular weight of 396.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-8-nitroquinolin-4-amine is sourced from PubChem (CID 133436805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).