[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone

C27H31FN4O2 — CID 161478657

IUPAC[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone
SMILESCn1ncc2c1Cc1ccccc1N(C(=O)c1ccc(OCCCN3CCCCC3)c(F)c1)C2
InChIInChI=1S/C27H31FN4O2/c1-30-25-17-20-8-3-4-9-24(20)32(19-22(25)18-29-30)27(33)21-10-11-26(23(28)16-21)34-15-7-14-31-12-5-2-6-13-31/h3-4,8-11,16,18H,2,5-7,12-15,17,19H2,1H3
InChIKeyYDTFKYGFYGJYPG-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.57
Rot. Bonds6

About [3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone

[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone (PubChem CID 161478657) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is [3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone.

Molecular Properties

Compound Name[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone
PubChem CID161478657
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Name[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone
SMILESCn1ncc2c1Cc1ccccc1N(C(=O)c1ccc(OCCCN3CCCCC3)c(F)c1)C2
InChIInChI=1S/C27H31FN4O2/c1-30-25-17-20-8-3-4-9-24(20)32(19-22(25)18-29-30)27(33)21-10-11-26(23(28)16-21)34-15-7-14-31-12-5-2-6-13-31/h3-4,8-11,16,18H,2,5-7,12-15,17,19H2,1H3
InChIKeyYDTFKYGFYGJYPG-UHFFFAOYSA-N
XLogP4.57
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[4-(3,3-dimethylbutyl)piperazin-1-yl]butoxy]-3-fluorophenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone
CID 160845005
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-5-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)phenyl]pentan-1-one
CID 159766862
(2-bromophenyl)-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone
CID 159598165
(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)-(2,3,4-trimethylphenyl)methanone
CID 147089757
3,4-dihydro-2H-quinolin-1-yl-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10362298
3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22318837
1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 110063770
1-[4-(2-fluorophenoxy)butyl]azepane;oxalic acid
CID 2943940
(2-fluorophenyl)-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepin-5-yl)methanone;(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)-(4-methylphenyl)methanone;(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepin-5-yl)-(4-methylphenyl)methanone;methyl 4-(1-methyl-4,10-dihydropyrrolo[3,2-c][1]benzazepine-5-carbonyl)benzoate
CID 162070934
4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
CID 82165926
(4-fluoro-1,3-dihydroisoindol-2-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10091307
(3-bromo-4-butoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 4955762

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone?
The IUPAC name of [3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone (CID 161478657) is [3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone.
What is the SMILES notation for [3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone?
The canonical SMILES for [3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone is Cn1ncc2c1Cc1ccccc1N(C(=O)c1ccc(OCCCN3CCCCC3)c(F)c1)C2.
What is the InChIKey of [3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone?
The InChIKey is YDTFKYGFYGJYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-30-25-17-20-8-3-4-9-24(20)32(19-22(25)18-29-30)27(33)21-10-11-26(23(28)16-21)34-15-7-14-31-12-5-2-6-13-31/h3-4,8-11,16,18H,2,5-7,12-15,17,19H2,1H3.
What are the key properties of [3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone?
[3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone has a molecular weight of 462.57 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(3-piperidin-1-ylpropoxy)phenyl]-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepin-5-yl)methanone is sourced from PubChem (CID 161478657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).