N-(3-chloro-2-fluorophenyl)-6-nitro-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine

C18H14ClFN4O4 — CID 163197476

IUPACN-(3-chloro-2-fluorophenyl)-6-nitro-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
SMILESO=[N+]([O-])c1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1O[C@H]1CCOC1
InChIInChI=1S/C18H14ClFN4O4/c19-12-2-1-3-13(17(12)20)23-18-11-6-15(24(25)26)16(7-14(11)21-9-22-18)28-10-4-5-27-8-10/h1-3,6-7,9-10H,4-5,8H2,(H,21,22,23)/t10-/m0/s1
InChIKeyKNDKOSOZDFPVKF-JTQLQIEISA-N
MW404.79 g/mol
LogP4.24
Rot. Bonds5

About N-(3-chloro-2-fluorophenyl)-6-nitro-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine

N-(3-chloro-2-fluorophenyl)-6-nitro-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine (PubChem CID 163197476) has the molecular formula C18H14ClFN4O4 and a molecular weight of 404.79 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)-6-nitro-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-2-fluorophenyl)-6-nitro-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
PubChem CID163197476
Molecular FormulaC18H14ClFN4O4
Molecular Weight404.79 g/mol
Exact Mass404.07
IUPAC NameN-(3-chloro-2-fluorophenyl)-6-nitro-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
SMILESO=[N+]([O-])c1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1O[C@H]1CCOC1
InChIInChI=1S/C18H14ClFN4O4/c19-12-2-1-3-13(17(12)20)23-18-11-6-15(24(25)26)16(7-14(11)21-9-22-18)28-10-4-5-27-8-10/h1-3,6-7,9-10H,4-5,8H2,(H,21,22,23)/t10-/m0/s1
InChIKeyKNDKOSOZDFPVKF-JTQLQIEISA-N
XLogP4.24
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.79
LogP ≤ 54.24
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-(3-chloro-2-fluorophenyl)-6,7-bis(oxolan-3-yloxy)quinazolin-4-amine
CID 24743956
N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 143534857
N-(3-chloro-2-fluorophenyl)-7-[2-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)ethynyl]-6-nitroquinazolin-4-amine
CID 156640030
N-(3-chloro-2-fluorophenyl)-7-[2-(3-methylazetidin-3-yl)ethynyl]-6-nitroquinazolin-4-amine
CID 156640000
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
7-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-(3-chloro-2-fluoroanilino)quinazolin-6-ol
CID 70801633
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]formamide
CID 154631182
(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-methyl-1-(oxan-4-yl)pyrrolidin-1-ium-2-carboxamide
CID 87838643
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]morpholine-4-carboxamide
CID 58294896
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 10216011

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-fluorophenyl)-6-nitro-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
The IUPAC name of N-(3-chloro-2-fluorophenyl)-6-nitro-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine (CID 163197476) is N-(3-chloro-2-fluorophenyl)-6-nitro-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-2-fluorophenyl)-6-nitro-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-2-fluorophenyl)-6-nitro-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine is O=[N+]([O-])c1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1O[C@H]1CCOC1.
What is the InChIKey of N-(3-chloro-2-fluorophenyl)-6-nitro-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
The InChIKey is KNDKOSOZDFPVKF-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14ClFN4O4/c19-12-2-1-3-13(17(12)20)23-18-11-6-15(24(25)26)16(7-14(11)21-9-22-18)28-10-4-5-27-8-10/h1-3,6-7,9-10H,4-5,8H2,(H,21,22,23)/t10-/m0/s1.
What are the key properties of N-(3-chloro-2-fluorophenyl)-6-nitro-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine?
N-(3-chloro-2-fluorophenyl)-6-nitro-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine has a molecular weight of 404.79 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-fluorophenyl)-6-nitro-7-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine is sourced from PubChem (CID 163197476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).