N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-iodobenzamide

C40H36Cl2FIN8O2 — CID 68879144

IUPACN-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-iodobenzamide
SMILESO=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1ccc(F)cc1.O=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1ccccc1I
InChIInChI=1S/C20H18ClFN4O.C20H18ClIN4O/c21-14-3-6-17-18(11-14)23-12-24-19(17)26-9-7-16(8-10-26)25-20(27)13-1-4-15(22)5-2-13;21-13-5-6-16-18(11-13)23-12-24-19(16)26-9-7-14(8-10-26)25-20(27)15-3-1-2-4-17(15)22/h1-6,11-12,16H,7-10H2,(H,25,27);1-6,11-12,14H,7-10H2,(H,25,27)
InChIKeyXSTAAKNJEWTQQM-UHFFFAOYSA-N
MW877.59 g/mol
LogP8.11
Rot. Bonds6

About N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-iodobenzamide

N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-iodobenzamide (PubChem CID 68879144) has the molecular formula C40H36Cl2FIN8O2 and a molecular weight of 877.59 g/mol. Its IUPAC name is N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-iodobenzamide
PubChem CID68879144
Molecular FormulaC40H36Cl2FIN8O2
Molecular Weight877.59 g/mol
Exact Mass876.14
IUPAC NameN-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-iodobenzamide
SMILESO=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1ccc(F)cc1.O=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1ccccc1I
InChIInChI=1S/C20H18ClFN4O.C20H18ClIN4O/c21-14-3-6-17-18(11-14)23-12-24-19(17)26-9-7-16(8-10-26)25-20(27)13-1-4-15(22)5-2-13;21-13-5-6-16-18(11-13)23-12-24-19(16)26-9-7-14(8-10-26)25-20(27)15-3-1-2-4-17(15)22/h1-6,11-12,16H,7-10H2,(H,25,27);1-6,11-12,14H,7-10H2,(H,25,27)
InChIKeyXSTAAKNJEWTQQM-UHFFFAOYSA-N
XLogP8.11
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.59
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-iodobenzamide?
The IUPAC name of N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-iodobenzamide (CID 68879144) is N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-iodobenzamide.
What is the SMILES notation for N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-iodobenzamide?
The canonical SMILES for N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-iodobenzamide is O=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1ccc(F)cc1.O=C(NC1CCN(c2ncnc3cc(Cl)ccc23)CC1)c1ccccc1I.
What is the InChIKey of N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-iodobenzamide?
The InChIKey is XSTAAKNJEWTQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O.C20H18ClIN4O/c21-14-3-6-17-18(11-14)23-12-24-19(17)26-9-7-16(8-10-26)25-20(27)13-1-4-15(22)5-2-13;21-13-5-6-16-18(11-13)23-12-24-19(16)26-9-7-14(8-10-26)25-20(27)15-3-1-2-4-17(15)22/h1-6,11-12,16H,7-10H2,(H,25,27);1-6,11-12,14H,7-10H2,(H,25,27).
What are the key properties of N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-iodobenzamide?
N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-iodobenzamide has a molecular weight of 877.59 g/mol, XLogP of 8.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-4-fluorobenzamide;N-[1-(7-chloroquinazolin-4-yl)piperidin-4-yl]-2-iodobenzamide is sourced from PubChem (CID 68879144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).