(7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(6-methoxyquinolin-2-yl)methanone

C21H20FN3O2 — CID 126781521

IUPAC(7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(6-methoxyquinolin-2-yl)methanone
SMILESCOc1ccc2nc(C(=O)N3CCCN(C)c4ccc(F)cc43)ccc2c1
InChIInChI=1S/C21H20FN3O2/c1-24-10-3-11-25(20-13-15(22)5-9-19(20)24)21(26)18-7-4-14-12-16(27-2)6-8-17(14)23-18/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyISHINAPXPXRCSH-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.87
Rot. Bonds2

About (7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(6-methoxyquinolin-2-yl)methanone

(7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(6-methoxyquinolin-2-yl)methanone (PubChem CID 126781521) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is (7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(6-methoxyquinolin-2-yl)methanone.

Molecular Properties

Compound Name(7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(6-methoxyquinolin-2-yl)methanone
PubChem CID126781521
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name(7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(6-methoxyquinolin-2-yl)methanone
SMILESCOc1ccc2nc(C(=O)N3CCCN(C)c4ccc(F)cc43)ccc2c1
InChIInChI=1S/C21H20FN3O2/c1-24-10-3-11-25(20-13-15(22)5-9-19(20)24)21(26)18-7-4-14-12-16(27-2)6-8-17(14)23-18/h4-9,12-13H,3,10-11H2,1-2H3
InChIKeyISHINAPXPXRCSH-UHFFFAOYSA-N
XLogP3.87
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(6-methoxyquinolin-2-yl)methanone with MolForge

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Related Compounds

2,3-dihydroindol-1-yl-(6-methoxyquinolin-2-yl)methanone
CID 33314487
N-(2,4-difluorophenyl)-6-methoxyquinoline-2-carboxamide
CID 33314527
(7-fluoro-5-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)-(1-methyl-5-propan-2-ylpyrazol-3-yl)methanone
CID 75375872
(4-methoxypiperidin-1-yl)-(6-methoxyquinolin-2-yl)methanone
CID 56810636
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-(6-methoxyquinolin-2-yl)methanone
CID 42929431
cyclohexyl 6-methoxyquinoline-2-carboxylate
CID 24585683
[2-(2-hydroxyethyl)piperidin-1-yl]-(6-methoxyquinolin-2-yl)methanone
CID 110887007
N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-6-methoxyquinoline-2-carboxamide
CID 166435654
2-(5-fluoro-2-pyridinyl)-3-(6-methoxyquinolin-2-yl)-3-oxopropanenitrile
CID 75397929
(6-fluoroquinolin-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 110464452
(6-fluoroquinolin-2-yl)-(3-methylpiperidin-1-yl)methanone
CID 110464455
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(6-methoxyquinolin-2-yl)methanone
CID 71927992

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(6-methoxyquinolin-2-yl)methanone?
The IUPAC name of (7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(6-methoxyquinolin-2-yl)methanone (CID 126781521) is (7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(6-methoxyquinolin-2-yl)methanone.
What is the SMILES notation for (7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(6-methoxyquinolin-2-yl)methanone?
The canonical SMILES for (7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(6-methoxyquinolin-2-yl)methanone is COc1ccc2nc(C(=O)N3CCCN(C)c4ccc(F)cc43)ccc2c1.
What is the InChIKey of (7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(6-methoxyquinolin-2-yl)methanone?
The InChIKey is ISHINAPXPXRCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-24-10-3-11-25(20-13-15(22)5-9-19(20)24)21(26)18-7-4-14-12-16(27-2)6-8-17(14)23-18/h4-9,12-13H,3,10-11H2,1-2H3.
What are the key properties of (7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(6-methoxyquinolin-2-yl)methanone?
(7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(6-methoxyquinolin-2-yl)methanone has a molecular weight of 365.41 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-(6-methoxyquinolin-2-yl)methanone is sourced from PubChem (CID 126781521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).