10'-(6-fluoro-3-pyridinyl)-6'-methylspiro[cyclopropane-1,7'-pyrido[2,3-d][2]benzazepine]-5'-one

C21H16FN3O — CID 142469580

IUPAC10'-(6-fluoro-3-pyridinyl)-6'-methylspiro[cyclopropane-1,7'-pyrido[2,3-d][2]benzazepine]-5'-one
SMILESCN1C(=O)c2ncccc2-c2cc(-c3ccc(F)nc3)ccc2C12CC2
InChIInChI=1S/C21H16FN3O/c1-25-20(26)19-15(3-2-10-23-19)16-11-13(14-5-7-18(22)24-12-14)4-6-17(16)21(25)8-9-21/h2-7,10-12H,8-9H2,1H3
InChIKeyPCKLKLKHDKJMKN-UHFFFAOYSA-N
MW345.38 g/mol
LogP4.02
Rot. Bonds1

About 10'-(6-fluoro-3-pyridinyl)-6'-methylspiro[cyclopropane-1,7'-pyrido[2,3-d][2]benzazepine]-5'-one

10'-(6-fluoro-3-pyridinyl)-6'-methylspiro[cyclopropane-1,7'-pyrido[2,3-d][2]benzazepine]-5'-one (PubChem CID 142469580) has the molecular formula C21H16FN3O and a molecular weight of 345.38 g/mol. Its IUPAC name is 10'-(6-fluoro-3-pyridinyl)-6'-methylspiro[cyclopropane-1,7'-pyrido[2,3-d][2]benzazepine]-5'-one.

Molecular Properties

Compound Name10'-(6-fluoro-3-pyridinyl)-6'-methylspiro[cyclopropane-1,7'-pyrido[2,3-d][2]benzazepine]-5'-one
PubChem CID142469580
Molecular FormulaC21H16FN3O
Molecular Weight345.38 g/mol
Exact Mass345.13
IUPAC Name10'-(6-fluoro-3-pyridinyl)-6'-methylspiro[cyclopropane-1,7'-pyrido[2,3-d][2]benzazepine]-5'-one
SMILESCN1C(=O)c2ncccc2-c2cc(-c3ccc(F)nc3)ccc2C12CC2
InChIInChI=1S/C21H16FN3O/c1-25-20(26)19-15(3-2-10-23-19)16-11-13(14-5-7-18(22)24-12-14)4-6-17(16)21(25)8-9-21/h2-7,10-12H,8-9H2,1H3
InChIKeyPCKLKLKHDKJMKN-UHFFFAOYSA-N
XLogP4.02
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 10'-(6-fluoro-3-pyridinyl)-6'-methylspiro[cyclopropane-1,7'-pyrido[2,3-d][2]benzazepine]-5'-one with MolForge

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Related Compounds

Tak-637
CID 9894349
(3,3-Dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone
CID 24808495
Piberaline
CID 65975
N-(3,5-bis(trifluoromethyl)benzyl)-N,7-dimethyl-8-oxo-5-p-tolyl-7,8-dihydro-1,7-naphthyridine-6-carboxamide
CID 9871754
7-Methyl-8-oxo-5-P-tolyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (S)-[(S)-1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide (enantiomeric mix)
CID 10053205
N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-3-ylmethyl]benzamide
CID 57392493
N,N-diethyl-4-[[1-[(4-fluorophenyl)methyl]piperidin-4-ylidene]-pyridin-2-ylmethyl]benzamide
CID 57394195
7-(3,5-Bis-trifluoromethyl-benzyl)-5-P-tolyl-8,9,10,11-tetrahydro-7H-1,7,11A-triaza-cycloocta[B]naphthalene-6,12-dione (atropisomeric mix)
CID 9855000
5-(4-Fluoro-phenyl)-7-methyl-8-oxo-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 9871891
2-[3,5-Bis(trifluoromethyl)benzyl]-2,3,4,5-tetrahydro-4alpha-methyl-12-(4-methylphenyl)-8-aza[1,4]diazepino[1,2-b]isoquinoline-1,7-dione
CID 10144275
7-Methyl-8-oxo-5-phenyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 10369373
7-[3,5-Bis(trifluoromethyl)benzyl]-6,7,8,9,10,12-hexahydro-5-(4-methylphenyl)-6,12-dioxo[1,4)diazepino[2,1-g][1,7]naphthyridine
CID 10816374

Frequently Asked Questions

What is the IUPAC name of 10'-(6-fluoro-3-pyridinyl)-6'-methylspiro[cyclopropane-1,7'-pyrido[2,3-d][2]benzazepine]-5'-one?
The IUPAC name of 10'-(6-fluoro-3-pyridinyl)-6'-methylspiro[cyclopropane-1,7'-pyrido[2,3-d][2]benzazepine]-5'-one (CID 142469580) is 10'-(6-fluoro-3-pyridinyl)-6'-methylspiro[cyclopropane-1,7'-pyrido[2,3-d][2]benzazepine]-5'-one.
What is the SMILES notation for 10'-(6-fluoro-3-pyridinyl)-6'-methylspiro[cyclopropane-1,7'-pyrido[2,3-d][2]benzazepine]-5'-one?
The canonical SMILES for 10'-(6-fluoro-3-pyridinyl)-6'-methylspiro[cyclopropane-1,7'-pyrido[2,3-d][2]benzazepine]-5'-one is CN1C(=O)c2ncccc2-c2cc(-c3ccc(F)nc3)ccc2C12CC2.
What is the InChIKey of 10'-(6-fluoro-3-pyridinyl)-6'-methylspiro[cyclopropane-1,7'-pyrido[2,3-d][2]benzazepine]-5'-one?
The InChIKey is PCKLKLKHDKJMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O/c1-25-20(26)19-15(3-2-10-23-19)16-11-13(14-5-7-18(22)24-12-14)4-6-17(16)21(25)8-9-21/h2-7,10-12H,8-9H2,1H3.
What are the key properties of 10'-(6-fluoro-3-pyridinyl)-6'-methylspiro[cyclopropane-1,7'-pyrido[2,3-d][2]benzazepine]-5'-one?
10'-(6-fluoro-3-pyridinyl)-6'-methylspiro[cyclopropane-1,7'-pyrido[2,3-d][2]benzazepine]-5'-one has a molecular weight of 345.38 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10'-(6-fluoro-3-pyridinyl)-6'-methylspiro[cyclopropane-1,7'-pyrido[2,3-d][2]benzazepine]-5'-one is sourced from PubChem (CID 142469580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).