N-tert-butyl-2-[2-(4-fluoro-3-methoxyphenyl)-4-oxo-6-[3-(pyrrolidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide

C32H35FN4O3 — CID 68523698

IUPACN-tert-butyl-2-[2-(4-fluoro-3-methoxyphenyl)-4-oxo-6-[3-(pyrrolidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide
SMILESCOc1cc(-c2nc3ccc(-c4cccc(CN5CCCC5)c4)cc3c(=O)n2CC(=O)NC(C)(C)C)ccc1F
InChIInChI=1S/C32H35FN4O3/c1-32(2,3)35-29(38)20-37-30(24-10-12-26(33)28(18-24)40-4)34-27-13-11-23(17-25(27)31(37)39)22-9-7-8-21(16-22)19-36-14-5-6-15-36/h7-13,16-18H,5-6,14-15,19-20H2,1-4H3,(H,35,38)
InChIKeyNJGABZWBYOLVQD-UHFFFAOYSA-N
MW542.66 g/mol
LogP5.39
Rot. Bonds7

About N-tert-butyl-2-[2-(4-fluoro-3-methoxyphenyl)-4-oxo-6-[3-(pyrrolidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide

N-tert-butyl-2-[2-(4-fluoro-3-methoxyphenyl)-4-oxo-6-[3-(pyrrolidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide (PubChem CID 68523698) has the molecular formula C32H35FN4O3 and a molecular weight of 542.66 g/mol. Its IUPAC name is N-tert-butyl-2-[2-(4-fluoro-3-methoxyphenyl)-4-oxo-6-[3-(pyrrolidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-(4-fluoro-3-methoxyphenyl)-4-oxo-6-[3-(pyrrolidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide
PubChem CID68523698
Molecular FormulaC32H35FN4O3
Molecular Weight542.66 g/mol
Exact Mass542.27
IUPAC NameN-tert-butyl-2-[2-(4-fluoro-3-methoxyphenyl)-4-oxo-6-[3-(pyrrolidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide
SMILESCOc1cc(-c2nc3ccc(-c4cccc(CN5CCCC5)c4)cc3c(=O)n2CC(=O)NC(C)(C)C)ccc1F
InChIInChI=1S/C32H35FN4O3/c1-32(2,3)35-29(38)20-37-30(24-10-12-26(33)28(18-24)40-4)34-27-13-11-23(17-25(27)31(37)39)22-9-7-8-21(16-22)19-36-14-5-6-15-36/h7-13,16-18H,5-6,14-15,19-20H2,1-4H3,(H,35,38)
InChIKeyNJGABZWBYOLVQD-UHFFFAOYSA-N
XLogP5.39
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-[3-(azetidin-1-ylmethyl)phenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(cyclopropylmethyl)acetamide
CID 135019471
2-[2-(3-methoxyphenyl)-6-[3-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 59511779
2-[4-oxo-2-phenyl-6-[3-(piperidin-1-ylmethyl)phenyl]quinazolin-3-yl]-N-prop-2-enylacetamide
CID 59511794
2-[2-(4-fluoro-3-methoxyphenyl)-6-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 59518979
2-[6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 59519045
tert-butyl 4-[3-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate
CID 67416386
2-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(2-methylpropyl)acetamide
CID 59518986
2-[6-[2-fluoro-5-(methylaminomethyl)phenyl]-2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 59511782
2-[2-(3-methoxyphenyl)-4-oxo-6-(3-piperidin-1-ylpropoxy)quinazolin-3-yl]-N-methylacetamide
CID 53316999
2-[2-(3-ethylphenyl)-4-oxo-6-(3-piperidin-1-ylpropoxy)quinazolin-3-yl]-N-propan-2-ylacetamide
CID 68525546
2-[6-[5-[(dimethylamino)methyl]-2-fluorophenyl]-2-(2-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 174560057
2-[2-(3-methoxyphenyl)-4-oxo-6-(4-pyrrolidin-1-ylbut-1-enyl)quinazolin-3-yl]-N-propan-2-ylacetamide
CID 68522664

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-(4-fluoro-3-methoxyphenyl)-4-oxo-6-[3-(pyrrolidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[2-(4-fluoro-3-methoxyphenyl)-4-oxo-6-[3-(pyrrolidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide (CID 68523698) is N-tert-butyl-2-[2-(4-fluoro-3-methoxyphenyl)-4-oxo-6-[3-(pyrrolidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[2-(4-fluoro-3-methoxyphenyl)-4-oxo-6-[3-(pyrrolidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[2-(4-fluoro-3-methoxyphenyl)-4-oxo-6-[3-(pyrrolidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide is COc1cc(-c2nc3ccc(-c4cccc(CN5CCCC5)c4)cc3c(=O)n2CC(=O)NC(C)(C)C)ccc1F.
What is the InChIKey of N-tert-butyl-2-[2-(4-fluoro-3-methoxyphenyl)-4-oxo-6-[3-(pyrrolidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide?
The InChIKey is NJGABZWBYOLVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O3/c1-32(2,3)35-29(38)20-37-30(24-10-12-26(33)28(18-24)40-4)34-27-13-11-23(17-25(27)31(37)39)22-9-7-8-21(16-22)19-36-14-5-6-15-36/h7-13,16-18H,5-6,14-15,19-20H2,1-4H3,(H,35,38).
What are the key properties of N-tert-butyl-2-[2-(4-fluoro-3-methoxyphenyl)-4-oxo-6-[3-(pyrrolidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide?
N-tert-butyl-2-[2-(4-fluoro-3-methoxyphenyl)-4-oxo-6-[3-(pyrrolidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide has a molecular weight of 542.66 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-(4-fluoro-3-methoxyphenyl)-4-oxo-6-[3-(pyrrolidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide is sourced from PubChem (CID 68523698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).