7-but-1-en-2-yl-8-fluoro-5-[[4-(oxan-4-ylmethoxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C26H30FNO5S — CID 164874243

IUPAC7-but-1-en-2-yl-8-fluoro-5-[[4-(oxan-4-ylmethoxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESC=C(CC)c1cc2c(cc1F)S(=O)(=O)CCC(=O)N2Cc1ccc(OCC2CCOCC2)cc1
InChIInChI=1S/C26H30FNO5S/c1-3-18(2)22-14-24-25(15-23(22)27)34(30,31)13-10-26(29)28(24)16-19-4-6-21(7-5-19)33-17-20-8-11-32-12-9-20/h4-7,14-15,20H,2-3,8-13,16-17H2,1H3
InChIKeyFSKVGNWJEFUSPY-UHFFFAOYSA-N
MW487.59 g/mol
LogP4.76
Rot. Bonds7

About 7-but-1-en-2-yl-8-fluoro-5-[[4-(oxan-4-ylmethoxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

7-but-1-en-2-yl-8-fluoro-5-[[4-(oxan-4-ylmethoxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 164874243) has the molecular formula C26H30FNO5S and a molecular weight of 487.59 g/mol. Its IUPAC name is 7-but-1-en-2-yl-8-fluoro-5-[[4-(oxan-4-ylmethoxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-but-1-en-2-yl-8-fluoro-5-[[4-(oxan-4-ylmethoxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID164874243
Molecular FormulaC26H30FNO5S
Molecular Weight487.59 g/mol
Exact Mass487.18
IUPAC Name7-but-1-en-2-yl-8-fluoro-5-[[4-(oxan-4-ylmethoxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESC=C(CC)c1cc2c(cc1F)S(=O)(=O)CCC(=O)N2Cc1ccc(OCC2CCOCC2)cc1
InChIInChI=1S/C26H30FNO5S/c1-3-18(2)22-14-24-25(15-23(22)27)34(30,31)13-10-26(29)28(24)16-19-4-6-21(7-5-19)33-17-20-8-11-32-12-9-20/h4-7,14-15,20H,2-3,8-13,16-17H2,1H3
InChIKeyFSKVGNWJEFUSPY-UHFFFAOYSA-N
XLogP4.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-but-1-en-2-yl-8-fluoro-5-[[4-(oxan-4-ylmethoxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-but-1-en-2-yl-8-fluoro-5-[[4-(oxan-4-ylmethoxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of 7-but-1-en-2-yl-8-fluoro-5-[[4-(oxan-4-ylmethoxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 164874243) is 7-but-1-en-2-yl-8-fluoro-5-[[4-(oxan-4-ylmethoxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for 7-but-1-en-2-yl-8-fluoro-5-[[4-(oxan-4-ylmethoxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for 7-but-1-en-2-yl-8-fluoro-5-[[4-(oxan-4-ylmethoxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is C=C(CC)c1cc2c(cc1F)S(=O)(=O)CCC(=O)N2Cc1ccc(OCC2CCOCC2)cc1.
What is the InChIKey of 7-but-1-en-2-yl-8-fluoro-5-[[4-(oxan-4-ylmethoxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is FSKVGNWJEFUSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO5S/c1-3-18(2)22-14-24-25(15-23(22)27)34(30,31)13-10-26(29)28(24)16-19-4-6-21(7-5-19)33-17-20-8-11-32-12-9-20/h4-7,14-15,20H,2-3,8-13,16-17H2,1H3.
What are the key properties of 7-but-1-en-2-yl-8-fluoro-5-[[4-(oxan-4-ylmethoxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
7-but-1-en-2-yl-8-fluoro-5-[[4-(oxan-4-ylmethoxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 487.59 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-1-en-2-yl-8-fluoro-5-[[4-(oxan-4-ylmethoxy)phenyl]methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 164874243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).