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

C46H48Cl2F2FeN10O4 — CID 161304002

IUPACN-(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
SMILESCN1CCC2(CC1)CC2COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N.CN1CCC2(CC1)CC2COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1[N+](=O)[O-].[Fe]
InChIInChI=1S/C23H23ClFN5O3.C23H25ClFN5O.Fe/c1-29-6-4-23(5-7-29)11-14(23)12-33-21-10-19-16(9-20(21)30(31)32)22(27-13-26-19)28-15-2-3-18(25)17(24)8-15;1-30-6-4-23(5-7-30)11-14(23)12-31-21-10-20-16(9-19(21)26)22(28-13-27-20)29-15-2-3-18(25)17(24)8-15;/h2-3,8-10,13-14H,4-7,11-12H2,1H3,(H,26,27,28);2-3,8-10,13-14H,4-7,11-12,26H2,1H3,(H,27,28,29);
InChIKeyVHZNKQHSMOZCAJ-UHFFFAOYSA-N
MW969.70 g/mol
LogP10.04
Rot. Bonds11

About 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

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 (PubChem CID 161304002) has the molecular formula C46H48Cl2F2FeN10O4 and a molecular weight of 969.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID161304002
Molecular FormulaC46H48Cl2F2FeN10O4
Molecular Weight969.70 g/mol
Exact Mass968.26
IUPAC NameN-(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
SMILESCN1CCC2(CC1)CC2COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N.CN1CCC2(CC1)CC2COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1[N+](=O)[O-].[Fe]
InChIInChI=1S/C23H23ClFN5O3.C23H25ClFN5O.Fe/c1-29-6-4-23(5-7-29)11-14(23)12-33-21-10-19-16(9-20(21)30(31)32)22(27-13-26-19)28-15-2-3-18(25)17(24)8-15;1-30-6-4-23(5-7-30)11-14(23)12-31-21-10-20-16(9-19(21)26)22(28-13-27-20)29-15-2-3-18(25)17(24)8-15;/h2-3,8-10,13-14H,4-7,11-12H2,1H3,(H,26,27,28);2-3,8-10,13-14H,4-7,11-12,26H2,1H3,(H,27,28,29);
InChIKeyVHZNKQHSMOZCAJ-UHFFFAOYSA-N
XLogP10.04
TPSA169.72 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.70
LogP ≤ 510.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
N-(3-chloro-4-fluorophenyl)-7-[(2-methylcyclopentyl)methoxy]-6-nitroquinazolin-4-amine
CID 126690002
4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide
CID 123739301
(E)-4-(2-azaspiro[3.5]nonan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide
CID 90207258
N-(3-chloro-4-fluorophenyl)-6-nitro-7-[[(1S,5S)-3-oxabicyclo[3.1.0]hexan-1-yl]methoxy]quinazolin-4-amine
CID 90323896
7-(6-bicyclo[3.1.0]hexanylmethoxy)-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine
CID 66634926
4-N-(3-chloro-4-fluorophenyl)-7-[2-[(5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]ethoxy]quinazoline-4,6-diamine
CID 126689897
7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride
CID 23373693
2-[2-[2-[4-(3-chloro-4-fluoroanilino)-6-nitroquinazolin-7-yl]oxyethoxy]ethoxy]ethanol
CID 10624089
4-N-(3-chloro-4-fluorophenyl)-7-(3-methoxypropoxy)quinazoline-4,6-diamine
CID 118900258
N-(3-chloro-4-fluorophenyl)-6-nitro-7-[2-(2,2,2-trifluoroethoxy)ethoxy]quinazolin-4-amine
CID 118900283
4-N-(3-chloro-4-fluorophenyl)-7-(2-fluoroethoxy)quinazoline-4,6-diamine
CID 87059147

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC2(CC1)CC2COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N.CN1CCC2(CC1)CC2COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1[N+](=O)[O-].[Fe].
What is the InChIKey of 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?
The InChIKey is VHZNKQHSMOZCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O3.C23H25ClFN5O.Fe/c1-29-6-4-23(5-7-29)11-14(23)12-33-21-10-19-16(9-20(21)30(31)32)22(27-13-26-19)28-15-2-3-18(25)17(24)8-15;1-30-6-4-23(5-7-30)11-14(23)12-31-21-10-20-16(9-19(21)26)22(28-13-27-20)29-15-2-3-18(25)17(24)8-15;/h2-3,8-10,13-14H,4-7,11-12H2,1H3,(H,26,27,28);2-3,8-10,13-14H,4-7,11-12,26H2,1H3,(H,27,28,29);.
What are the key properties of 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?
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 has a molecular weight of 969.70 g/mol, XLogP of 10.04, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161304002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).