butanedioic acid;2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol

C25H31FN2O5S — CID 24842128

IUPACbutanedioic acid;2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
SMILESCc1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1ccc(F)cc1S2.O=C(O)CCC(=O)O
InChIInChI=1S/C21H25FN2OS.C4H6O4/c1-15-2-5-20-18(12-15)19(24-8-6-23(7-9-24)10-11-25)13-16-3-4-17(22)14-21(16)26-20;5-3(6)1-2-4(7)8/h2-5,12,14,19,25H,6-11,13H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyPKGOJKHMAJVPNA-UHFFFAOYSA-N
MW490.60 g/mol
LogP3.43
Rot. Bonds6

About butanedioic acid;2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol

butanedioic acid;2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol (PubChem CID 24842128) has the molecular formula C25H31FN2O5S and a molecular weight of 490.60 g/mol. Its IUPAC name is butanedioic acid;2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Namebutanedioic acid;2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
PubChem CID24842128
Molecular FormulaC25H31FN2O5S
Molecular Weight490.60 g/mol
Exact Mass490.19
IUPAC Namebutanedioic acid;2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
SMILESCc1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1ccc(F)cc1S2.O=C(O)CCC(=O)O
InChIInChI=1S/C21H25FN2OS.C4H6O4/c1-15-2-5-20-18(12-15)19(24-8-6-23(7-9-24)10-11-25)13-16-3-4-17(22)14-21(16)26-20;5-3(6)1-2-4(7)8/h2-5,12,14,19,25H,6-11,13H2,1H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyPKGOJKHMAJVPNA-UHFFFAOYSA-N
XLogP3.43
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The IUPAC name of butanedioic acid;2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol (CID 24842128) is butanedioic acid;2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for butanedioic acid;2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The canonical SMILES for butanedioic acid;2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol is Cc1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1ccc(F)cc1S2.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The InChIKey is PKGOJKHMAJVPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2OS.C4H6O4/c1-15-2-5-20-18(12-15)19(24-8-6-23(7-9-24)10-11-25)13-16-3-4-17(22)14-21(16)26-20;5-3(6)1-2-4(7)8/h2-5,12,14,19,25H,6-11,13H2,1H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
butanedioic acid;2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol has a molecular weight of 490.60 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 24842128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).