N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine

C20H16ClFN4O4 — CID 90323896

IUPACN-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine
SMILESO=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@]12COC[C@H]1C2
InChIInChI=1S/C20H16ClFN4O4/c21-14-3-12(1-2-15(14)22)25-19-13-4-17(26(27)28)18(5-16(13)23-10-24-19)30-9-20-6-11(20)7-29-8-20/h1-5,10-11H,6-9H2,(H,23,24,25)/t11-,20+/m1/s1
InChIKeyPCLLKINSLWTWIL-GIPWTMENSA-N
MW430.82 g/mol
LogP4.49
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine (PubChem CID 90323896) has the molecular formula C20H16ClFN4O4 and a molecular weight of 430.82 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine
PubChem CID90323896
Molecular FormulaC20H16ClFN4O4
Molecular Weight430.82 g/mol
Exact Mass430.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine
SMILESO=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@]12COC[C@H]1C2
InChIInChI=1S/C20H16ClFN4O4/c21-14-3-12(1-2-15(14)22)25-19-13-4-17(26(27)28)18(5-16(13)23-10-24-19)30-9-20-6-11(20)7-29-8-20/h1-5,10-11H,6-9H2,(H,23,24,25)/t11-,20+/m1/s1
InChIKeyPCLLKINSLWTWIL-GIPWTMENSA-N
XLogP4.49
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.82
LogP ≤ 54.49
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-4-fluorophenyl)-6-nitro-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-4-amine
CID 90323893
7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride
CID 23373693
N-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine
CID 126690002
2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol
CID 10624089
N-(3-chloro-4-fluorophenyl)-6-nitro-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-4-amine
CID 118900283
4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-ol
CID 137285542
N-(3-chloro-4-fluorophenyl)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]-6-nitroquinazolin-4-amine;4-N-(3-chloro-4-fluorophenyl)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazoline-4,6-diamine;iron
CID 161304002
N-(4-fluoro-3-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 10337538
N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 143534857
N-(3-chloro-4-fluorophenyl)-6-nitro-7-(2,2,2-trifluoroethylsulfonyl)quinazolin-4-amine
CID 24743067
sodium;[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]methanol;N-(3-chloro-4-fluorophenyl)-7-fluoro-6-nitroquinazolin-4-amine;methanol;hydroxide
CID 159595365
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]formamide
CID 154631182

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine (CID 90323896) is N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine is O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC[C@]12COC[C@H]1C2.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine?
The InChIKey is PCLLKINSLWTWIL-GIPWTMENSA-N. The full InChI is InChI=1S/C20H16ClFN4O4/c21-14-3-12(1-2-15(14)22)25-19-13-4-17(26(27)28)18(5-16(13)23-10-24-19)30-9-20-6-11(20)7-29-8-20/h1-5,10-11H,6-9H2,(H,23,24,25)/t11-,20+/m1/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine has a molecular weight of 430.82 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine is sourced from PubChem (CID 90323896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).