1-[(2-chloro-6-fluorophenyl)methyl]-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-3-methyl-2-oxo-4H-quinazoline-7-carboxamide

C26H24ClFN4O3 — CID 166631226

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-3-methyl-2-oxo-4H-quinazoline-7-carboxamide
SMILESCN1Cc2ccc(C(=O)NCc3ccc4c(c3)NCCO4)cc2N(Cc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C26H24ClFN4O3/c1-31-14-18-7-6-17(25(33)30-13-16-5-8-24-22(11-16)29-9-10-35-24)12-23(18)32(26(31)34)15-19-20(27)3-2-4-21(19)28/h2-8,11-12,29H,9-10,13-15H2,1H3,(H,30,33)
InChIKeyQVLSKNCXJKMYSR-UHFFFAOYSA-N
MW494.95 g/mol
LogP4.79
Rot. Bonds5

About 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-3-methyl-2-oxo-4H-quinazoline-7-carboxamide

1-[(2-chloro-6-fluorophenyl)methyl]-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-3-methyl-2-oxo-4H-quinazoline-7-carboxamide (PubChem CID 166631226) has the molecular formula C26H24ClFN4O3 and a molecular weight of 494.95 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-3-methyl-2-oxo-4H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-3-methyl-2-oxo-4H-quinazoline-7-carboxamide
PubChem CID166631226
Molecular FormulaC26H24ClFN4O3
Molecular Weight494.95 g/mol
Exact Mass494.15
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-3-methyl-2-oxo-4H-quinazoline-7-carboxamide
SMILESCN1Cc2ccc(C(=O)NCc3ccc4c(c3)NCCO4)cc2N(Cc2c(F)cccc2Cl)C1=O
InChIInChI=1S/C26H24ClFN4O3/c1-31-14-18-7-6-17(25(33)30-13-16-5-8-24-22(11-16)29-9-10-35-24)12-23(18)32(26(31)34)15-19-20(27)3-2-4-21(19)28/h2-8,11-12,29H,9-10,13-15H2,1H3,(H,30,33)
InChIKeyQVLSKNCXJKMYSR-UHFFFAOYSA-N
XLogP4.79
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-3-methyl-2-oxo-4H-quinazoline-7-carboxamide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-3-methyl-2-oxo-4H-quinazoline-7-carboxamide (CID 166631226) is 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-3-methyl-2-oxo-4H-quinazoline-7-carboxamide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-3-methyl-2-oxo-4H-quinazoline-7-carboxamide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-3-methyl-2-oxo-4H-quinazoline-7-carboxamide is CN1Cc2ccc(C(=O)NCc3ccc4c(c3)NCCO4)cc2N(Cc2c(F)cccc2Cl)C1=O.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-3-methyl-2-oxo-4H-quinazoline-7-carboxamide?
The InChIKey is QVLSKNCXJKMYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O3/c1-31-14-18-7-6-17(25(33)30-13-16-5-8-24-22(11-16)29-9-10-35-24)12-23(18)32(26(31)34)15-19-20(27)3-2-4-21(19)28/h2-8,11-12,29H,9-10,13-15H2,1H3,(H,30,33).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-3-methyl-2-oxo-4H-quinazoline-7-carboxamide?
1-[(2-chloro-6-fluorophenyl)methyl]-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-3-methyl-2-oxo-4H-quinazoline-7-carboxamide has a molecular weight of 494.95 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-3-methyl-2-oxo-4H-quinazoline-7-carboxamide is sourced from PubChem (CID 166631226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).