1-[(3S,4R)-4-(6-fluoro-1-hydroxy-2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea

C20H19F2N3O3 — CID 122582892

IUPAC1-[(3S,4R)-4-(6-fluoro-1-hydroxy-2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)N[C@@H]1C(=O)NC[C@H]1c1cc2c(cc1F)C(O)CC2
InChIInChI=1S/C20H19F2N3O3/c21-11-2-4-12(5-3-11)24-20(28)25-18-15(9-23-19(18)27)14-7-10-1-6-17(26)13(10)8-16(14)22/h2-5,7-8,15,17-18,26H,1,6,9H2,(H,23,27)(H2,24,25,28)/t15-,17?,18-/m0/s1
InChIKeyRYNXBJBOOWHFAS-YKOWGRMDSA-N
MW387.39 g/mol
LogP2.35
Rot. Bonds3

About 1-[(3S,4R)-4-(6-fluoro-1-hydroxy-2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea

1-[(3S,4R)-4-(6-fluoro-1-hydroxy-2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 122582892) has the molecular formula C20H19F2N3O3 and a molecular weight of 387.39 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(6-fluoro-1-hydroxy-2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-4-(6-fluoro-1-hydroxy-2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
PubChem CID122582892
Molecular FormulaC20H19F2N3O3
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name1-[(3S,4R)-4-(6-fluoro-1-hydroxy-2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)N[C@@H]1C(=O)NC[C@H]1c1cc2c(cc1F)C(O)CC2
InChIInChI=1S/C20H19F2N3O3/c21-11-2-4-12(5-3-11)24-20(28)25-18-15(9-23-19(18)27)14-7-10-1-6-17(26)13(10)8-16(14)22/h2-5,7-8,15,17-18,26H,1,6,9H2,(H,23,27)(H2,24,25,28)/t15-,17?,18-/m0/s1
InChIKeyRYNXBJBOOWHFAS-YKOWGRMDSA-N
XLogP2.35
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(6-fluoro-1-hydroxy-2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(3S,4R)-4-(6-fluoro-1-hydroxy-2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea (CID 122582892) is 1-[(3S,4R)-4-(6-fluoro-1-hydroxy-2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(3S,4R)-4-(6-fluoro-1-hydroxy-2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(3S,4R)-4-(6-fluoro-1-hydroxy-2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)N[C@@H]1C(=O)NC[C@H]1c1cc2c(cc1F)C(O)CC2.
What is the InChIKey of 1-[(3S,4R)-4-(6-fluoro-1-hydroxy-2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The InChIKey is RYNXBJBOOWHFAS-YKOWGRMDSA-N. The full InChI is InChI=1S/C20H19F2N3O3/c21-11-2-4-12(5-3-11)24-20(28)25-18-15(9-23-19(18)27)14-7-10-1-6-17(26)13(10)8-16(14)22/h2-5,7-8,15,17-18,26H,1,6,9H2,(H,23,27)(H2,24,25,28)/t15-,17?,18-/m0/s1.
What are the key properties of 1-[(3S,4R)-4-(6-fluoro-1-hydroxy-2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
1-[(3S,4R)-4-(6-fluoro-1-hydroxy-2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 387.39 g/mol, XLogP of 2.35, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(6-fluoro-1-hydroxy-2,3-dihydro-1H-inden-5-yl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 122582892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).