2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-isoquinolin-3-ylethyl]acetamide

C21H18F2N4O2 — CID 171497608

IUPAC2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-isoquinolin-3-ylethyl]acetamide
SMILESC[C@H](NC(=O)CN1Cc2c(ccc(F)c2F)NC1=O)c1cc2ccccc2cn1
InChIInChI=1S/C21H18F2N4O2/c1-12(18-8-13-4-2-3-5-14(13)9-24-18)25-19(28)11-27-10-15-17(26-21(27)29)7-6-16(22)20(15)23/h2-9,12H,10-11H2,1H3,(H,25,28)(H,26,29)/t12-/m0/s1
InChIKeyJENLIDKQAJTRAQ-LBPRGKRZSA-N
MW396.40 g/mol
LogP3.74
Rot. Bonds4

About 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-isoquinolin-3-ylethyl]acetamide

2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-isoquinolin-3-ylethyl]acetamide (PubChem CID 171497608) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-isoquinolin-3-ylethyl]acetamide.

Molecular Properties

Compound Name2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-isoquinolin-3-ylethyl]acetamide
PubChem CID171497608
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-isoquinolin-3-ylethyl]acetamide
SMILESC[C@H](NC(=O)CN1Cc2c(ccc(F)c2F)NC1=O)c1cc2ccccc2cn1
InChIInChI=1S/C21H18F2N4O2/c1-12(18-8-13-4-2-3-5-14(13)9-24-18)25-19(28)11-27-10-15-17(26-21(27)29)7-6-16(22)20(15)23/h2-9,12H,10-11H2,1H3,(H,25,28)(H,26,29)/t12-/m0/s1
InChIKeyJENLIDKQAJTRAQ-LBPRGKRZSA-N
XLogP3.74
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]acetamide
CID 171497423
N-[(1S)-1-(5-cyanopyrazin-2-yl)ethyl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide;molecular hydrogen
CID 171497049
N-[(1S)-1-(5-cyano-3-methylpyrazin-2-yl)ethyl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 171497044
N-[1-(5-cyano-3-methylpyrazin-2-yl)ethyl]-2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 171497555
2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-(5-fluoro-6-methylpyrimidin-4-yl)ethyl]acetamide
CID 171496860
N-[(1S)-1-(5-cyano-3-fluoro-2-pyridinyl)ethyl]-2-(5-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 177351352
2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetic acid
CID 171497653
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(5-fluoro-2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)acetamide
CID 171497675
2-(5-bromo-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 176748887
N-[1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide;2-methylpropane
CID 171497640
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 171497142
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(5-ethoxy-2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)acetamide
CID 171496972

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-isoquinolin-3-ylethyl]acetamide?
The IUPAC name of 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-isoquinolin-3-ylethyl]acetamide (CID 171497608) is 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-isoquinolin-3-ylethyl]acetamide.
What is the SMILES notation for 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-isoquinolin-3-ylethyl]acetamide?
The canonical SMILES for 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-isoquinolin-3-ylethyl]acetamide is C[C@H](NC(=O)CN1Cc2c(ccc(F)c2F)NC1=O)c1cc2ccccc2cn1.
What is the InChIKey of 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-isoquinolin-3-ylethyl]acetamide?
The InChIKey is JENLIDKQAJTRAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c1-12(18-8-13-4-2-3-5-14(13)9-24-18)25-19(28)11-27-10-15-17(26-21(27)29)7-6-16(22)20(15)23/h2-9,12H,10-11H2,1H3,(H,25,28)(H,26,29)/t12-/m0/s1.
What are the key properties of 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-isoquinolin-3-ylethyl]acetamide?
2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-isoquinolin-3-ylethyl]acetamide has a molecular weight of 396.40 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-isoquinolin-3-ylethyl]acetamide is sourced from PubChem (CID 171497608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).