6-chloro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenyl-4aH-quinolin-2-one

C21H22ClN3O2 — CID 78222960

IUPAC6-chloro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenyl-4aH-quinolin-2-one
SMILESO=C1N=C2C=CC(Cl)=CC2C(c2ccccc2)=C1N1CCN(CCO)CC1
InChIInChI=1S/C21H22ClN3O2/c22-16-6-7-18-17(14-16)19(15-4-2-1-3-5-15)20(21(27)23-18)25-10-8-24(9-11-25)12-13-26/h1-7,14,17,26H,8-13H2
InChIKeyWOUGVKVLNNAHLY-UHFFFAOYSA-N
MW383.88 g/mol
LogP2.30
Rot. Bonds4

About 6-chloro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenyl-4aH-quinolin-2-one

6-chloro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenyl-4aH-quinolin-2-one (PubChem CID 78222960) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 6-chloro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenyl-4aH-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenyl-4aH-quinolin-2-one
PubChem CID78222960
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name6-chloro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenyl-4aH-quinolin-2-one
SMILESO=C1N=C2C=CC(Cl)=CC2C(c2ccccc2)=C1N1CCN(CCO)CC1
InChIInChI=1S/C21H22ClN3O2/c22-16-6-7-18-17(14-16)19(15-4-2-1-3-5-15)20(21(27)23-18)25-10-8-24(9-11-25)12-13-26/h1-7,14,17,26H,8-13H2
InChIKeyWOUGVKVLNNAHLY-UHFFFAOYSA-N
XLogP2.30
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenyl-4aH-quinolin-2-one?
The IUPAC name of 6-chloro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenyl-4aH-quinolin-2-one (CID 78222960) is 6-chloro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenyl-4aH-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenyl-4aH-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenyl-4aH-quinolin-2-one is O=C1N=C2C=CC(Cl)=CC2C(c2ccccc2)=C1N1CCN(CCO)CC1.
What is the InChIKey of 6-chloro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenyl-4aH-quinolin-2-one?
The InChIKey is WOUGVKVLNNAHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c22-16-6-7-18-17(14-16)19(15-4-2-1-3-5-15)20(21(27)23-18)25-10-8-24(9-11-25)12-13-26/h1-7,14,17,26H,8-13H2.
What are the key properties of 6-chloro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenyl-4aH-quinolin-2-one?
6-chloro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenyl-4aH-quinolin-2-one has a molecular weight of 383.88 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenyl-4aH-quinolin-2-one is sourced from PubChem (CID 78222960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).