N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide

C28H25FN4O3 — CID 135675006

IUPACN-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NC(CO)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H25FN4O3/c1-3-14-33(16-19-4-13-25-24(15-19)28(36)31-18(2)30-25)23-11-7-21(8-12-23)27(35)32-26(17-34)20-5-9-22(29)10-6-20/h1,4-13,15,26,34H,14,16-17H2,2H3,(H,32,35)(H,30,31,36)
InChIKeyDXQPGIRODDTZMM-UHFFFAOYSA-N
MW484.53 g/mol
LogP3.47
Rot. Bonds8

About N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide

N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide (PubChem CID 135675006) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
PubChem CID135675006
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC NameN-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NC(CO)c2ccc(F)cc2)cc1
InChIInChI=1S/C28H25FN4O3/c1-3-14-33(16-19-4-13-25-24(15-19)28(36)31-18(2)30-25)23-11-7-21(8-12-23)27(35)32-26(17-34)20-5-9-22(29)10-6-20/h1,4-13,15,26,34H,14,16-17H2,2H3,(H,32,35)(H,30,31,36)
InChIKeyDXQPGIRODDTZMM-UHFFFAOYSA-N
XLogP3.47
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?
The IUPAC name of N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide (CID 135675006) is N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NC(CO)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?
The InChIKey is DXQPGIRODDTZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-3-14-33(16-19-4-13-25-24(15-19)28(36)31-18(2)30-25)23-11-7-21(8-12-23)27(35)32-26(17-34)20-5-9-22(29)10-6-20/h1,4-13,15,26,34H,14,16-17H2,2H3,(H,32,35)(H,30,31,36).
What are the key properties of N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?
N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide has a molecular weight of 484.53 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-2-hydroxyethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide is sourced from PubChem (CID 135675006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).