(2R)-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)butanamide

C22H23ClFN3O3 — CID 93304312

IUPAC(2R)-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)n1c(=O)n(-c2ccc(F)c(Cl)c2)c(=O)c2ccccc21
InChIInChI=1S/C22H23ClFN3O3/c1-4-18(20(28)25-12-13(2)3)27-19-8-6-5-7-15(19)21(29)26(22(27)30)14-9-10-17(24)16(23)11-14/h5-11,13,18H,4,12H2,1-3H3,(H,25,28)/t18-/m1/s1
InChIKeyPDTYMVMKUSBEEW-GOSISDBHSA-N
MW431.90 g/mol
LogP3.67
Rot. Bonds6

About (2R)-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)butanamide

(2R)-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)butanamide (PubChem CID 93304312) has the molecular formula C22H23ClFN3O3 and a molecular weight of 431.90 g/mol. Its IUPAC name is (2R)-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)butanamide
PubChem CID93304312
Molecular FormulaC22H23ClFN3O3
Molecular Weight431.90 g/mol
Exact Mass431.14
IUPAC Name(2R)-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)n1c(=O)n(-c2ccc(F)c(Cl)c2)c(=O)c2ccccc21
InChIInChI=1S/C22H23ClFN3O3/c1-4-18(20(28)25-12-13(2)3)27-19-8-6-5-7-15(19)21(29)26(22(27)30)14-9-10-17(24)16(23)11-14/h5-11,13,18H,4,12H2,1-3H3,(H,25,28)/t18-/m1/s1
InChIKeyPDTYMVMKUSBEEW-GOSISDBHSA-N
XLogP3.67
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2R)-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)butanamide (CID 93304312) is (2R)-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2R)-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2R)-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)butanamide is CC[C@H](C(=O)NCC(C)C)n1c(=O)n(-c2ccc(F)c(Cl)c2)c(=O)c2ccccc21.
What is the InChIKey of (2R)-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)butanamide?
The InChIKey is PDTYMVMKUSBEEW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23ClFN3O3/c1-4-18(20(28)25-12-13(2)3)27-19-8-6-5-7-15(19)21(29)26(22(27)30)14-9-10-17(24)16(23)11-14/h5-11,13,18H,4,12H2,1-3H3,(H,25,28)/t18-/m1/s1.
What are the key properties of (2R)-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)butanamide?
(2R)-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)butanamide has a molecular weight of 431.90 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(3-chloro-4-fluorophenyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 93304312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).