[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

C26H23FN4O2S — CID 168957849

IUPAC[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
SMILESO=C(c1cncc2cc[nH]c12)N1CCN(C2c3ccccc3CS(=O)c3ccc(F)cc32)CC1
InChIInChI=1S/C26H23FN4O2S/c27-19-5-6-23-21(13-19)25(20-4-2-1-3-18(20)16-34(23)33)30-9-11-31(12-10-30)26(32)22-15-28-14-17-7-8-29-24(17)22/h1-8,13-15,25,29H,9-12,16H2
InChIKeyWXPXMBJSZUZNGP-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.87
Rot. Bonds2

About [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

[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 (PubChem CID 168957849) has the molecular formula C26H23FN4O2S and a molecular weight of 474.56 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID168957849
Molecular FormulaC26H23FN4O2S
Molecular Weight474.56 g/mol
Exact Mass474.15
IUPAC Name[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
SMILESO=C(c1cncc2cc[nH]c12)N1CCN(C2c3ccccc3CS(=O)c3ccc(F)cc32)CC1
InChIInChI=1S/C26H23FN4O2S/c27-19-5-6-23-21(13-19)25(20-4-2-1-3-18(20)16-34(23)33)30-9-11-31(12-10-30)26(32)22-15-28-14-17-7-8-29-24(17)22/h1-8,13-15,25,29H,9-12,16H2
InChIKeyWXPXMBJSZUZNGP-UHFFFAOYSA-N
XLogP3.87
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [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 with MolForge

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Related Compounds

[4-(N-phenylanilino)piperidin-1-yl]-(1H-pyrrolo[3,2-c]pyridin-7-yl)methanone
CID 166114877
[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(1H-indol-7-yl)methanone
CID 46095679
[4-(9-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)piperazin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 168957926
2-[(2R)-1-benzhydryl-4-(1H-pyrrolo[3,2-c]pyridine-7-carbonyl)piperazin-2-yl]-N-methylacetamide
CID 178079701
[4-(9H-fluoren-9-yl)piperazin-1-yl]-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]methanone
CID 146418951
[4-(2,7-dibromo-9H-fluoren-9-yl)piperazin-1-yl]-(1H-indol-5-yl)methanone
CID 506176
[4-(azetidin-3-yl)piperazin-1-yl]-(2,5-difluorophenyl)methanone
CID 66204072
[4-(9H-fluoren-9-yl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 118725821
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
CID 87030057
(4-cyclopentylpiperazin-1-yl)-[2-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]methanone
CID 55761553
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 33466238
[4-(3-fluorophenoxy)piperidin-1-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 70771795

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(c1cncc2cc[nH]c12)N1CCN(C2c3ccccc3CS(=O)c3ccc(F)cc32)CC1.
What is the InChIKey of [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?
The InChIKey is WXPXMBJSZUZNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2S/c27-19-5-6-23-21(13-19)25(20-4-2-1-3-18(20)16-34(23)33)30-9-11-31(12-10-30)26(32)22-15-28-14-17-7-8-29-24(17)22/h1-8,13-15,25,29H,9-12,16H2.
What are the key properties of [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?
[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 has a molecular weight of 474.56 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 168957849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).