6-chloro-7-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinolin-2-one;6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one

C30H32BCl2N3O4 — CID 158423562

IUPAC6-chloro-7-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinolin-2-one;6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one
SMILESCC1(C)OB(c2cc3c(cc2Cl)CCC(=O)N3)OC1(C)C.O=C1CCc2cc(Cl)c(Cc3ccccn3)cc2N1
InChIInChI=1S/C15H19BClNO3.C15H13ClN2O/c1-14(2)15(3,4)21-16(20-14)10-8-12-9(7-11(10)17)5-6-13(19)18-12;16-13-8-10-4-5-15(19)18-14(10)9-11(13)7-12-3-1-2-6-17-12/h7-8H,5-6H2,1-4H3,(H,18,19);1-3,6,8-9H,4-5,7H2,(H,18,19)
InChIKeyHATVTZJCSDKPSF-UHFFFAOYSA-N
MW580.32 g/mol
LogP5.73
Rot. Bonds3

About 6-chloro-7-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinolin-2-one;6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one

6-chloro-7-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinolin-2-one;6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one (PubChem CID 158423562) has the molecular formula C30H32BCl2N3O4 and a molecular weight of 580.32 g/mol. Its IUPAC name is 6-chloro-7-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinolin-2-one;6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-7-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinolin-2-one;6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one
PubChem CID158423562
Molecular FormulaC30H32BCl2N3O4
Molecular Weight580.32 g/mol
Exact Mass579.19
IUPAC Name6-chloro-7-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinolin-2-one;6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one
SMILESCC1(C)OB(c2cc3c(cc2Cl)CCC(=O)N3)OC1(C)C.O=C1CCc2cc(Cl)c(Cc3ccccn3)cc2N1
InChIInChI=1S/C15H19BClNO3.C15H13ClN2O/c1-14(2)15(3,4)21-16(20-14)10-8-12-9(7-11(10)17)5-6-13(19)18-12;16-13-8-10-4-5-15(19)18-14(10)9-11(13)7-12-3-1-2-6-17-12/h7-8H,5-6H2,1-4H3,(H,18,19);1-3,6,8-9H,4-5,7H2,(H,18,19)
InChIKeyHATVTZJCSDKPSF-UHFFFAOYSA-N
XLogP5.73
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.32
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-chloro-7-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinolin-2-one;6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-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

Related Compounds

6-bromo-7-chloro-3,4-dihydro-1H-quinolin-2-one;7-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one
CID 159370688
N-methyl-N-[(1E,3E)-4-methyl-2-[2-oxo-7-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinolin-6-yl]hexa-1,3-dienyl]formamide
CID 154972404
1-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-(pyridin-2-ylmethyl)urea
CID 99585746
6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 43692882
6-chloro-3,4-dihydro-1H-quinolin-2-one
CID 11240825
2,6-dipyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 102315200
N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]pyridine-2-carboxamide
CID 110793860
1-(7-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)-3-[(1R)-1-pyridin-2-ylethyl]urea
CID 99585754
2-oxo-N-[(6-pyridin-2-yl-2-pyridinyl)methyl]-3,4-dihydro-1H-quinoline-7-carboxamide
CID 166369977
4-chloro-2-(pyridin-2-ylmethyl)aniline
CID 14005180
7-ethyl-6-iodo-3,4-dihydro-1H-quinolin-2-one
CID 145283835
2-[[3-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
CID 175058454

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinolin-2-one;6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-chloro-7-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinolin-2-one;6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one (CID 158423562) is 6-chloro-7-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinolin-2-one;6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-7-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinolin-2-one;6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-7-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinolin-2-one;6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one is CC1(C)OB(c2cc3c(cc2Cl)CCC(=O)N3)OC1(C)C.O=C1CCc2cc(Cl)c(Cc3ccccn3)cc2N1.
What is the InChIKey of 6-chloro-7-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinolin-2-one;6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is HATVTZJCSDKPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BClNO3.C15H13ClN2O/c1-14(2)15(3,4)21-16(20-14)10-8-12-9(7-11(10)17)5-6-13(19)18-12;16-13-8-10-4-5-15(19)18-14(10)9-11(13)7-12-3-1-2-6-17-12/h7-8H,5-6H2,1-4H3,(H,18,19);1-3,6,8-9H,4-5,7H2,(H,18,19).
What are the key properties of 6-chloro-7-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinolin-2-one;6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one?
6-chloro-7-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinolin-2-one;6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 580.32 g/mol, XLogP of 5.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinolin-2-one;6-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 158423562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).