2-(5-fluoro-2-hydroxyphenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;dihydrochloride

C68H66Cl2F2N10O7 — CID 167553248

IUPAC2-(5-fluoro-2-hydroxyphenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;dihydrochloride
SMILESCN1CCC(c2ccc(-c3ccc4ncn(C(C(=O)Nc5ccccn5)c5cc(F)ccc5O)c(=O)c4c3)cc2)CC1.COCOc1ccc(F)cc1C(C(=O)Nc1ccccn1)n1cnc2ccc(-c3ccc(C4CCN(C)CC4)cc3)cc2c1=O.Cl.Cl
InChIInChI=1S/C35H34FN5O4.C33H30FN5O3.2ClH/c1-40-17-14-25(15-18-40)23-6-8-24(9-7-23)26-10-12-30-28(19-26)35(43)41(21-38-30)33(34(42)39-32-5-3-4-16-37-32)29-20-27(36)11-13-31(29)45-22-44-2;1-38-16-13-23(14-17-38)21-5-7-22(8-6-21)24-9-11-28-26(18-24)33(42)39(20-36-28)31(27-19-25(34)10-12-29(27)40)32(41)37-30-4-2-3-15-35-30;;/h3-13,16,19-21,25,33H,14-15,17-18,22H2,1-2H3,(H,37,39,42);2-12,15,18-20,23,31,40H,13-14,16-17H2,1H3,(H,35,37,41);2*1H
InChIKeyUERGQYJYGFLBOY-UHFFFAOYSA-N
MW1244.24 g/mol
LogP11.80
Rot. Bonds15

About 2-(5-fluoro-2-hydroxyphenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;dihydrochloride

2-(5-fluoro-2-hydroxyphenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;dihydrochloride (PubChem CID 167553248) has the molecular formula C68H66Cl2F2N10O7 and a molecular weight of 1244.24 g/mol. Its IUPAC name is 2-(5-fluoro-2-hydroxyphenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;dihydrochloride.

Molecular Properties

Compound Name2-(5-fluoro-2-hydroxyphenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;dihydrochloride
PubChem CID167553248
Molecular FormulaC68H66Cl2F2N10O7
Molecular Weight1244.24 g/mol
Exact Mass1242.45
IUPAC Name2-(5-fluoro-2-hydroxyphenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;dihydrochloride
SMILESCN1CCC(c2ccc(-c3ccc4ncn(C(C(=O)Nc5ccccn5)c5cc(F)ccc5O)c(=O)c4c3)cc2)CC1.COCOc1ccc(F)cc1C(C(=O)Nc1ccccn1)n1cnc2ccc(-c3ccc(C4CCN(C)CC4)cc3)cc2c1=O.Cl.Cl
InChIInChI=1S/C35H34FN5O4.C33H30FN5O3.2ClH/c1-40-17-14-25(15-18-40)23-6-8-24(9-7-23)26-10-12-30-28(19-26)35(43)41(21-38-30)33(34(42)39-32-5-3-4-16-37-32)29-20-27(36)11-13-31(29)45-22-44-2;1-38-16-13-23(14-17-38)21-5-7-22(8-6-21)24-9-11-28-26(18-24)33(42)39(20-36-28)31(27-19-25(34)10-12-29(27)40)32(41)37-30-4-2-3-15-35-30;;/h3-13,16,19-21,25,33H,14-15,17-18,22H2,1-2H3,(H,37,39,42);2-12,15,18-20,23,31,40H,13-14,16-17H2,1H3,(H,35,37,41);2*1H
InChIKeyUERGQYJYGFLBOY-UHFFFAOYSA-N
XLogP11.80
TPSA198.93 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001244.24
LogP ≤ 511.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]ethyl] acetate
CID 175219932
3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one
CID 166509749
2-[7-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxopyrido[3,2-d]pyrimidin-3-yl]-2-phenylacetic acid
CID 163212713
N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3-thiazole-2-carboxamide
CID 176598881
3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-5-(trifluoromethyl)quinazolin-4-one
CID 166509708
2-[4-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxoisoquinolin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 164828958
4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid
CID 139511922
2-[1H-benzimidazol-2-yl-deuterio-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one;2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one
CID 167709424
N-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-[4-(1-methylpiperidin-4-yl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 176599650
2-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-7-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one
CID 166509696
2-[5-(4-cyclohexylphenyl)-3-oxo-1H-isoindol-2-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 169099084
2-[(R)-1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-8-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]isoquinolin-1-one
CID 164883951

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-hydroxyphenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;dihydrochloride?
The IUPAC name of 2-(5-fluoro-2-hydroxyphenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;dihydrochloride (CID 167553248) is 2-(5-fluoro-2-hydroxyphenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;dihydrochloride.
What is the SMILES notation for 2-(5-fluoro-2-hydroxyphenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;dihydrochloride?
The canonical SMILES for 2-(5-fluoro-2-hydroxyphenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;dihydrochloride is CN1CCC(c2ccc(-c3ccc4ncn(C(C(=O)Nc5ccccn5)c5cc(F)ccc5O)c(=O)c4c3)cc2)CC1.COCOc1ccc(F)cc1C(C(=O)Nc1ccccn1)n1cnc2ccc(-c3ccc(C4CCN(C)CC4)cc3)cc2c1=O.Cl.Cl.
What is the InChIKey of 2-(5-fluoro-2-hydroxyphenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;dihydrochloride?
The InChIKey is UERGQYJYGFLBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O4.C33H30FN5O3.2ClH/c1-40-17-14-25(15-18-40)23-6-8-24(9-7-23)26-10-12-30-28(19-26)35(43)41(21-38-30)33(34(42)39-32-5-3-4-16-37-32)29-20-27(36)11-13-31(29)45-22-44-2;1-38-16-13-23(14-17-38)21-5-7-22(8-6-21)24-9-11-28-26(18-24)33(42)39(20-36-28)31(27-19-25(34)10-12-29(27)40)32(41)37-30-4-2-3-15-35-30;;/h3-13,16,19-21,25,33H,14-15,17-18,22H2,1-2H3,(H,37,39,42);2-12,15,18-20,23,31,40H,13-14,16-17H2,1H3,(H,35,37,41);2*1H.
What are the key properties of 2-(5-fluoro-2-hydroxyphenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;dihydrochloride?
2-(5-fluoro-2-hydroxyphenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;dihydrochloride has a molecular weight of 1244.24 g/mol, XLogP of 11.80, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-hydroxyphenyl)-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3-yl]-N-pyridin-2-ylacetamide;dihydrochloride is sourced from PubChem (CID 167553248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).