1-[3-amino-4-(3-fluorophenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]-3-phenylurea

C27H25FN4O3 — CID 42879558

IUPAC1-[3-amino-4-(3-fluorophenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]-3-phenylurea
SMILESNc1c(-c2cccc(F)c2)c2ccc(NC(=O)Nc3ccccc3)cc2c(=O)n1CC1CCCO1
InChIInChI=1S/C27H25FN4O3/c28-18-7-4-6-17(14-18)24-22-12-11-20(31-27(34)30-19-8-2-1-3-9-19)15-23(22)26(33)32(25(24)29)16-21-10-5-13-35-21/h1-4,6-9,11-12,14-15,21H,5,10,13,16,29H2,(H2,30,31,34)
InChIKeyIMAUPHNQWLJINO-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.21
Rot. Bonds5

About 1-[3-amino-4-(3-fluorophenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]-3-phenylurea

1-[3-amino-4-(3-fluorophenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]-3-phenylurea (PubChem CID 42879558) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is 1-[3-amino-4-(3-fluorophenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-amino-4-(3-fluorophenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]-3-phenylurea
PubChem CID42879558
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Name1-[3-amino-4-(3-fluorophenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]-3-phenylurea
SMILESNc1c(-c2cccc(F)c2)c2ccc(NC(=O)Nc3ccccc3)cc2c(=O)n1CC1CCCO1
InChIInChI=1S/C27H25FN4O3/c28-18-7-4-6-17(14-18)24-22-12-11-20(31-27(34)30-19-8-2-1-3-9-19)15-23(22)26(33)32(25(24)29)16-21-10-5-13-35-21/h1-4,6-9,11-12,14-15,21H,5,10,13,16,29H2,(H2,30,31,34)
InChIKeyIMAUPHNQWLJINO-UHFFFAOYSA-N
XLogP5.21
TPSA98.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-amino-4-(2-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]propanamide
CID 42879541
N-(3-fluorophenyl)-3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindole-4-carboxamide
CID 46253619
N-(4-fluorophenyl)-4-oxo-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4072175
(2R)-N-(3-fluorophenyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 25417286
1-(3-methylphenyl)-3-[2-oxo-3-(oxolan-2-ylmethyl)quinazolin-4-yl]urea
CID 18584986
3-fluoro-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]benzamide
CID 75800008
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 8676139
N-[[(2R)-oxolan-2-yl]methyl]-4-(phenylcarbamoylamino)benzamide
CID 42427521
1-(4-methylphenyl)-3-[2-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-yl]urea
CID 41410355
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 4828647
1-[3-(2-aminopyrimidin-5-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 70921160
6-[[(2S)-oxolan-2-yl]methyl]benzo[d][2]benzazepine-5,7-dione
CID 714785

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(3-fluorophenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]-3-phenylurea?
The IUPAC name of 1-[3-amino-4-(3-fluorophenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]-3-phenylurea (CID 42879558) is 1-[3-amino-4-(3-fluorophenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]-3-phenylurea.
What is the SMILES notation for 1-[3-amino-4-(3-fluorophenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]-3-phenylurea?
The canonical SMILES for 1-[3-amino-4-(3-fluorophenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]-3-phenylurea is Nc1c(-c2cccc(F)c2)c2ccc(NC(=O)Nc3ccccc3)cc2c(=O)n1CC1CCCO1.
What is the InChIKey of 1-[3-amino-4-(3-fluorophenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]-3-phenylurea?
The InChIKey is IMAUPHNQWLJINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c28-18-7-4-6-17(14-18)24-22-12-11-20(31-27(34)30-19-8-2-1-3-9-19)15-23(22)26(33)32(25(24)29)16-21-10-5-13-35-21/h1-4,6-9,11-12,14-15,21H,5,10,13,16,29H2,(H2,30,31,34).
What are the key properties of 1-[3-amino-4-(3-fluorophenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]-3-phenylurea?
1-[3-amino-4-(3-fluorophenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]-3-phenylurea has a molecular weight of 472.52 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(3-fluorophenyl)-1-oxo-2-(oxolan-2-ylmethyl)isoquinolin-7-yl]-3-phenylurea is sourced from PubChem (CID 42879558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).