1-[4-[3-[8-[(3S)-3-aminopyrrolidin-1-yl]quinoxalin-6-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

C28H24ClFN6O2 — CID 166165924

IUPAC1-[4-[3-[8-[(3S)-3-aminopyrrolidin-1-yl]quinoxalin-6-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CC[C@H](N)C5)c5nccnc5c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C28H24ClFN6O2/c1-34-8-9-36(28(34)38)24-3-2-16(10-22(24)29)20-13-18(30)14-21(27(20)37)17-11-23-26(33-6-5-32-23)25(12-17)35-7-4-19(31)15-35/h2-3,5-6,8-14,19,37H,4,7,15,31H2,1H3/t19-/m0/s1
InChIKeyYVAJPSWOPDUUJK-IBGZPJMESA-N
MW530.99 g/mol
LogP4.49
Rot. Bonds4

About 1-[4-[3-[8-[(3S)-3-aminopyrrolidin-1-yl]quinoxalin-6-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

1-[4-[3-[8-[(3S)-3-aminopyrrolidin-1-yl]quinoxalin-6-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (PubChem CID 166165924) has the molecular formula C28H24ClFN6O2 and a molecular weight of 530.99 g/mol. Its IUPAC name is 1-[4-[3-[8-[(3S)-3-aminopyrrolidin-1-yl]quinoxalin-6-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[4-[3-[8-[(3S)-3-aminopyrrolidin-1-yl]quinoxalin-6-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
PubChem CID166165924
Molecular FormulaC28H24ClFN6O2
Molecular Weight530.99 g/mol
Exact Mass530.16
IUPAC Name1-[4-[3-[8-[(3S)-3-aminopyrrolidin-1-yl]quinoxalin-6-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CC[C@H](N)C5)c5nccnc5c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C28H24ClFN6O2/c1-34-8-9-36(28(34)38)24-3-2-16(10-22(24)29)20-13-18(30)14-21(27(20)37)17-11-23-26(33-6-5-32-23)25(12-17)35-7-4-19(31)15-35/h2-3,5-6,8-14,19,37H,4,7,15,31H2,1H3/t19-/m0/s1
InChIKeyYVAJPSWOPDUUJK-IBGZPJMESA-N
XLogP4.49
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.99
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[3-[8-[(3S)-3-aminopyrrolidin-1-yl]quinoxalin-6-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[8-[(3S)-3-aminopyrrolidin-1-yl]quinoxalin-6-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[4-[3-[8-[(3S)-3-aminopyrrolidin-1-yl]quinoxalin-6-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (CID 166165924) is 1-[4-[3-[8-[(3S)-3-aminopyrrolidin-1-yl]quinoxalin-6-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[4-[3-[8-[(3S)-3-aminopyrrolidin-1-yl]quinoxalin-6-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[4-[3-[8-[(3S)-3-aminopyrrolidin-1-yl]quinoxalin-6-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CC[C@H](N)C5)c5nccnc5c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[4-[3-[8-[(3S)-3-aminopyrrolidin-1-yl]quinoxalin-6-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The InChIKey is YVAJPSWOPDUUJK-IBGZPJMESA-N. The full InChI is InChI=1S/C28H24ClFN6O2/c1-34-8-9-36(28(34)38)24-3-2-16(10-22(24)29)20-13-18(30)14-21(27(20)37)17-11-23-26(33-6-5-32-23)25(12-17)35-7-4-19(31)15-35/h2-3,5-6,8-14,19,37H,4,7,15,31H2,1H3/t19-/m0/s1.
What are the key properties of 1-[4-[3-[8-[(3S)-3-aminopyrrolidin-1-yl]quinoxalin-6-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
1-[4-[3-[8-[(3S)-3-aminopyrrolidin-1-yl]quinoxalin-6-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one has a molecular weight of 530.99 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[8-[(3S)-3-aminopyrrolidin-1-yl]quinoxalin-6-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).