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

C23H28FIN2O4S — CID 142431641

IUPACethyl 7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate
SMILESCCOC(=O)CCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(I)c(F)cc21
InChIInChI=1S/C23H28FIN2O4S/c1-3-31-22(28)12-6-4-5-9-13-26-23-16-10-7-8-11-20(16)27(2)32(29,30)21-15-19(25)18(24)14-17(21)23/h7-8,10-11,14-15,23,26H,3-6,9,12-13H2,1-2H3
InChIKeyRXBWKYUGHYCZBU-UHFFFAOYSA-N
MW574.46 g/mol
LogP4.76
Rot. Bonds9

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

ethyl 7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate (PubChem CID 142431641) has the molecular formula C23H28FIN2O4S and a molecular weight of 574.46 g/mol. Its IUPAC name is ethyl 7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate
PubChem CID142431641
Molecular FormulaC23H28FIN2O4S
Molecular Weight574.46 g/mol
Exact Mass574.08
IUPAC Nameethyl 7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate
SMILESCCOC(=O)CCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(I)c(F)cc21
InChIInChI=1S/C23H28FIN2O4S/c1-3-31-22(28)12-6-4-5-9-13-26-23-16-10-7-8-11-20(16)27(2)32(29,30)21-15-19(25)18(24)14-17(21)23/h7-8,10-11,14-15,23,26H,3-6,9,12-13H2,1-2H3
InChIKeyRXBWKYUGHYCZBU-UHFFFAOYSA-N
XLogP4.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.46
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Tianeptine sodium
CID 23663953
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 3-[1-(benzenesulfonyl)-4-(2-iodoethyl)-3-methyl-5-phenyl-2H-1-benzazepin-3-yl]-2,2-difluoropropanoate
CID 162408758
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
tert-butyl 7-[[4-[(4-fluorophenyl)methyl]phenyl]sulfonylamino]-2,3,4,5-tetrahydro-1H-1-benzazepine-3-carboxylate
CID 69852236
ethyl 4-fluoro-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1-benzazepine-4-carboxylate
CID 118432206
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
7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoic acid
CID 142431643
5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoic acid
CID 142431645

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate?
The IUPAC name of ethyl 7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate (CID 142431641) is ethyl 7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate.
What is the SMILES notation for ethyl 7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate?
The canonical SMILES for ethyl 7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate is CCOC(=O)CCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(I)c(F)cc21.
What is the InChIKey of ethyl 7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate?
The InChIKey is RXBWKYUGHYCZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FIN2O4S/c1-3-31-22(28)12-6-4-5-9-13-26-23-16-10-7-8-11-20(16)27(2)32(29,30)21-15-19(25)18(24)14-17(21)23/h7-8,10-11,14-15,23,26H,3-6,9,12-13H2,1-2H3.
What are the key properties of ethyl 7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate?
ethyl 7-[(2-fluoro-3-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate has a molecular weight of 574.46 g/mol, XLogP of 4.76, 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-iodo-6-methyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate is sourced from PubChem (CID 142431641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).