7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid

C22H27FN2O4S — CID 142431673

IUPAC7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid
SMILESCc1cc2c(cc1F)C(NCCCCCCC(=O)O)c1ccccc1N(C)S2(=O)=O
InChIInChI=1S/C22H27FN2O4S/c1-15-13-20-17(14-18(15)23)22(24-12-8-4-3-5-11-21(26)27)16-9-6-7-10-19(16)25(2)30(20,28)29/h6-7,9-10,13-14,22,24H,3-5,8,11-12H2,1-2H3,(H,26,27)
InChIKeyOBVQRRVMNVRIMS-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.99
Rot. Bonds8

About 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid

7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid (PubChem CID 142431673) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid.

Molecular Properties

Compound Name7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid
PubChem CID142431673
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Name7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid
SMILESCc1cc2c(cc1F)C(NCCCCCCC(=O)O)c1ccccc1N(C)S2(=O)=O
InChIInChI=1S/C22H27FN2O4S/c1-15-13-20-17(14-18(15)23)22(24-12-8-4-3-5-11-21(26)27)16-9-6-7-10-19(16)25(2)30(20,28)29/h6-7,9-10,13-14,22,24H,3-5,8,11-12H2,1-2H3,(H,26,27)
InChIKeyOBVQRRVMNVRIMS-UHFFFAOYSA-N
XLogP3.99
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid?
The IUPAC name of 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid (CID 142431673) is 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid.
What is the SMILES notation for 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid?
The canonical SMILES for 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid is Cc1cc2c(cc1F)C(NCCCCCCC(=O)O)c1ccccc1N(C)S2(=O)=O.
What is the InChIKey of 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid?
The InChIKey is OBVQRRVMNVRIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-15-13-20-17(14-18(15)23)22(24-12-8-4-3-5-11-21(26)27)16-9-6-7-10-19(16)25(2)30(20,28)29/h6-7,9-10,13-14,22,24H,3-5,8,11-12H2,1-2H3,(H,26,27).
What are the key properties of 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid?
7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid has a molecular weight of 434.53 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid is sourced from PubChem (CID 142431673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).