[4-(9-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone

C25H24FN3OS — CID 168957926

IUPAC[4-(9-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)N2CCN(C3c4cc(F)ccc4CSc4ccccc43)CC2)c1
InChIInChI=1S/C25H24FN3OS/c1-17-12-19(15-27-14-17)25(30)29-10-8-28(9-11-29)24-21-4-2-3-5-23(21)31-16-18-6-7-20(26)13-22(18)24/h2-7,12-15,24H,8-11,16H2,1H3
InChIKeyGPMCPUJGNKSLRX-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.68
Rot. Bonds2

About [4-(9-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone

[4-(9-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone (PubChem CID 168957926) has the molecular formula C25H24FN3OS and a molecular weight of 433.55 g/mol. Its IUPAC name is [4-(9-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(9-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone
PubChem CID168957926
Molecular FormulaC25H24FN3OS
Molecular Weight433.55 g/mol
Exact Mass433.16
IUPAC Name[4-(9-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone
SMILESCc1cncc(C(=O)N2CCN(C3c4cc(F)ccc4CSc4ccccc43)CC2)c1
InChIInChI=1S/C25H24FN3OS/c1-17-12-19(15-27-14-17)25(30)29-10-8-28(9-11-29)24-21-4-2-3-5-23(21)31-16-18-6-7-20(26)13-22(18)24/h2-7,12-15,24H,8-11,16H2,1H3
InChIKeyGPMCPUJGNKSLRX-UHFFFAOYSA-N
XLogP4.68
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(9-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone with MolForge

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Related Compounds

(4-cyclopentylpiperazin-1-yl)-(5-fluoro-3-pyridinyl)methanone
CID 121184691
3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]urea
CID 20782384
(5-methyl-3-pyridinyl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone
CID 115373964
4-(4-fluorophenyl)-9-(5-methylpyridine-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155999182
[4-(2,3-dihydro-1H-inden-1-yl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 110399802
[4-(2-fluoro-5-oxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]-(1H-pyrrolo[3,2-c]pyridin-7-yl)methanone
CID 168957849
(5-amino-1,3-dihydroisoindol-2-yl)-(5-methyl-3-pyridinyl)methanone
CID 66000096
(4-hydroxy-4-methylazepan-1-yl)-(5-methyl-3-pyridinyl)methanone
CID 107406442
(2-fluoro-3-methoxyphenyl)-[4-(5-fluoropyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 137334700
[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 110146814
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831
[4-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]piperazin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 126425648

Frequently Asked Questions

What is the IUPAC name of [4-(9-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone?
The IUPAC name of [4-(9-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone (CID 168957926) is [4-(9-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [4-(9-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone?
The canonical SMILES for [4-(9-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone is Cc1cncc(C(=O)N2CCN(C3c4cc(F)ccc4CSc4ccccc43)CC2)c1.
What is the InChIKey of [4-(9-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone?
The InChIKey is GPMCPUJGNKSLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3OS/c1-17-12-19(15-27-14-17)25(30)29-10-8-28(9-11-29)24-21-4-2-3-5-23(21)31-16-18-6-7-20(26)13-22(18)24/h2-7,12-15,24H,8-11,16H2,1H3.
What are the key properties of [4-(9-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone?
[4-(9-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone has a molecular weight of 433.55 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(9-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 168957926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).