(2R)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(3R)-oxolan-3-yl]acetamide

C21H19F3N4O4 — CID 177351916

IUPAC(2R)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(3R)-oxolan-3-yl]acetamide
SMILESC[C@@H](NC(=O)[C@@H]([C@H]1CCOC1)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ncc(F)cc1F
InChIInChI=1S/C21H19F3N4O4/c1-10(17-15(24)7-13(23)8-25-17)26-19(29)18(11-4-5-32-9-11)28-20(30)14-6-12(22)2-3-16(14)27-21(28)31/h2-3,6-8,10-11,18H,4-5,9H2,1H3,(H,26,29)(H,27,31)/t10-,11+,18-/m1/s1
InChIKeyCVMTZCHCQLAQHV-LIBAHTEVSA-N
MW448.40 g/mol
LogP1.96
Rot. Bonds5

About (2R)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(3R)-oxolan-3-yl]acetamide

(2R)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(3R)-oxolan-3-yl]acetamide (PubChem CID 177351916) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(3R)-oxolan-3-yl]acetamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(3R)-oxolan-3-yl]acetamide
PubChem CID177351916
Molecular FormulaC21H19F3N4O4
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC Name(2R)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(3R)-oxolan-3-yl]acetamide
SMILESC[C@@H](NC(=O)[C@@H]([C@H]1CCOC1)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ncc(F)cc1F
InChIInChI=1S/C21H19F3N4O4/c1-10(17-15(24)7-13(23)8-25-17)26-19(29)18(11-4-5-32-9-11)28-20(30)14-6-12(22)2-3-16(14)27-21(28)31/h2-3,6-8,10-11,18H,4-5,9H2,1H3,(H,26,29)(H,27,31)/t10-,11+,18-/m1/s1
InChIKeyCVMTZCHCQLAQHV-LIBAHTEVSA-N
XLogP1.96
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(3R)-oxolan-3-yl]acetamide?
The IUPAC name of (2R)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(3R)-oxolan-3-yl]acetamide (CID 177351916) is (2R)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(3R)-oxolan-3-yl]acetamide.
What is the SMILES notation for (2R)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(3R)-oxolan-3-yl]acetamide?
The canonical SMILES for (2R)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(3R)-oxolan-3-yl]acetamide is C[C@@H](NC(=O)[C@@H]([C@H]1CCOC1)n1c(=O)[nH]c2ccc(F)cc2c1=O)c1ncc(F)cc1F.
What is the InChIKey of (2R)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(3R)-oxolan-3-yl]acetamide?
The InChIKey is CVMTZCHCQLAQHV-LIBAHTEVSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c1-10(17-15(24)7-13(23)8-25-17)26-19(29)18(11-4-5-32-9-11)28-20(30)14-6-12(22)2-3-16(14)27-21(28)31/h2-3,6-8,10-11,18H,4-5,9H2,1H3,(H,26,29)(H,27,31)/t10-,11+,18-/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(3R)-oxolan-3-yl]acetamide?
(2R)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(3R)-oxolan-3-yl]acetamide has a molecular weight of 448.40 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)-2-[(3R)-oxolan-3-yl]acetamide is sourced from PubChem (CID 177351916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).