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

C24H31FN2O4S — CID 147900927

IUPACethyl 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate
SMILESCCOC(=O)CCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)c(F)cc21
InChIInChI=1S/C24H31FN2O4S/c1-4-31-23(28)13-7-5-6-10-14-26-24-18-11-8-9-12-21(18)27(3)32(29,30)22-15-17(2)20(25)16-19(22)24/h8-9,11-12,15-16,24,26H,4-7,10,13-14H2,1-3H3
InChIKeyIEGBQZHVYZSOCQ-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.47
Rot. Bonds9

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

ethyl 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate (PubChem CID 147900927) has the molecular formula C24H31FN2O4S and a molecular weight of 462.59 g/mol. Its IUPAC name is ethyl 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate
PubChem CID147900927
Molecular FormulaC24H31FN2O4S
Molecular Weight462.59 g/mol
Exact Mass462.20
IUPAC Nameethyl 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate
SMILESCCOC(=O)CCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)c(F)cc21
InChIInChI=1S/C24H31FN2O4S/c1-4-31-23(28)13-7-5-6-10-14-26-24-18-11-8-9-12-21(18)27(3)32(29,30)22-15-17(2)20(25)16-19(22)24/h8-9,11-12,15-16,24,26H,4-7,10,13-14H2,1-3H3
InChIKeyIEGBQZHVYZSOCQ-UHFFFAOYSA-N
XLogP4.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(3S)-1,1-dioxo-2-phenyl-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747362
3-fluoro-N-(3-methoxypropyl)-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-amine
CID 123162385
7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
CID 121493663
Ethyl 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]acetate
CID 15997900
ethyl 2-[1,1-dioxo-2-phenyl-6-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 73758330
Heptanoic acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, ethyl ester
CID 45358491
methyl 2-[6-(fluoromethyl)-1,1-dioxo-2-phenyl-3H-1,2-benzothiazol-3-yl]acetate
CID 70826543
ethyl 7-[(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
CID 126713080
ethyl 7-[(3-fluoro-5,5-dihydroxy-6-methyl-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
CID 141473011
methyl 5-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate
CID 142431626
ethyl 7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate
CID 142431641
7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid
CID 142431643

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate?
The IUPAC name of ethyl 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate (CID 147900927) is ethyl 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate.
What is the SMILES notation for ethyl 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate?
The canonical SMILES for ethyl 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate is CCOC(=O)CCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)c(F)cc21.
What is the InChIKey of ethyl 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate?
The InChIKey is IEGBQZHVYZSOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O4S/c1-4-31-23(28)13-7-5-6-10-14-26-24-18-11-8-9-12-21(18)27(3)32(29,30)22-15-17(2)20(25)16-19(22)24/h8-9,11-12,15-16,24,26H,4-7,10,13-14H2,1-3H3.
What are the key properties of ethyl 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate?
ethyl 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate has a molecular weight of 462.59 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate is sourced from PubChem (CID 147900927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).