3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-[(3-hydroxycyclobutyl)amino]-6,7-dihydroquinolin-5-yl]propan-1-one

C22H23Cl2FN2O3 — CID 159721494

IUPAC3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-[(3-hydroxycyclobutyl)amino]-6,7-dihydroquinolin-5-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1Cl)[C@]1(F)CC[C@@](O)(NC2CC(O)C2)c2ncccc21
InChIInChI=1S/C22H23Cl2FN2O3/c23-14-5-3-13(18(24)10-14)4-6-19(29)21(25)7-8-22(30,27-15-11-16(28)12-15)20-17(21)2-1-9-26-20/h1-3,5,9-10,15-16,27-28,30H,4,6-8,11-12H2/t15?,16?,21-,22-/m0/s1
InChIKeyNACCSIXKEGMFSM-WZRIXLNXSA-N
MW453.34 g/mol
LogP3.81
Rot. Bonds6

About 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-[(3-hydroxycyclobutyl)amino]-6,7-dihydroquinolin-5-yl]propan-1-one

3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-[(3-hydroxycyclobutyl)amino]-6,7-dihydroquinolin-5-yl]propan-1-one (PubChem CID 159721494) has the molecular formula C22H23Cl2FN2O3 and a molecular weight of 453.34 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-[(3-hydroxycyclobutyl)amino]-6,7-dihydroquinolin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-[(3-hydroxycyclobutyl)amino]-6,7-dihydroquinolin-5-yl]propan-1-one
PubChem CID159721494
Molecular FormulaC22H23Cl2FN2O3
Molecular Weight453.34 g/mol
Exact Mass452.11
IUPAC Name3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-[(3-hydroxycyclobutyl)amino]-6,7-dihydroquinolin-5-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1Cl)[C@]1(F)CC[C@@](O)(NC2CC(O)C2)c2ncccc21
InChIInChI=1S/C22H23Cl2FN2O3/c23-14-5-3-13(18(24)10-14)4-6-19(29)21(25)7-8-22(30,27-15-11-16(28)12-15)20-17(21)2-1-9-26-20/h1-3,5,9-10,15-16,27-28,30H,4,6-8,11-12H2/t15?,16?,21-,22-/m0/s1
InChIKeyNACCSIXKEGMFSM-WZRIXLNXSA-N
XLogP3.81
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-[(3-hydroxycyclobutyl)amino]-6,7-dihydroquinolin-5-yl]propan-1-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-[(3-hydroxycyclobutyl)amino]-6,7-dihydroquinolin-5-yl]propan-1-one (CID 159721494) is 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-[(3-hydroxycyclobutyl)amino]-6,7-dihydroquinolin-5-yl]propan-1-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-[(3-hydroxycyclobutyl)amino]-6,7-dihydroquinolin-5-yl]propan-1-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-[(3-hydroxycyclobutyl)amino]-6,7-dihydroquinolin-5-yl]propan-1-one is O=C(CCc1ccc(Cl)cc1Cl)[C@]1(F)CC[C@@](O)(NC2CC(O)C2)c2ncccc21.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-[(3-hydroxycyclobutyl)amino]-6,7-dihydroquinolin-5-yl]propan-1-one?
The InChIKey is NACCSIXKEGMFSM-WZRIXLNXSA-N. The full InChI is InChI=1S/C22H23Cl2FN2O3/c23-14-5-3-13(18(24)10-14)4-6-19(29)21(25)7-8-22(30,27-15-11-16(28)12-15)20-17(21)2-1-9-26-20/h1-3,5,9-10,15-16,27-28,30H,4,6-8,11-12H2/t15?,16?,21-,22-/m0/s1.
What are the key properties of 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-[(3-hydroxycyclobutyl)amino]-6,7-dihydroquinolin-5-yl]propan-1-one?
3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-[(3-hydroxycyclobutyl)amino]-6,7-dihydroquinolin-5-yl]propan-1-one has a molecular weight of 453.34 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1-[(5S,8S)-5-fluoro-8-hydroxy-8-[(3-hydroxycyclobutyl)amino]-6,7-dihydroquinolin-5-yl]propan-1-one is sourced from PubChem (CID 159721494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).