trans-(1S,2S)-2-[4-[[9-[(1,1-dioxothian-4-yl)methoxy]-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylic acid

C32H34FNO6S — CID 86271962

IUPACtrans-(1S,2S)-2-[4-[[9-[(1,1-dioxothian-4-yl)methoxy]-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCC2CCS(=O)(=O)CC2)cc2c1-c1cc(CNc3ccc([C@H]4C[C@@H]4C(=O)O)c(F)c3)ccc1OCC2
InChIInChI=1S/C32H34FNO6S/c1-19-12-24(40-18-20-7-10-41(37,38)11-8-20)14-22-6-9-39-30-5-2-21(13-28(30)31(19)22)17-34-23-3-4-25(29(33)15-23)26-16-27(26)32(35)36/h2-5,12-15,20,26-27,34H,6-11,16-18H2,1H3,(H,35,36)/t26-,27+/m1/s1
InChIKeyNMRMSTHLPBMBJG-SXOMAYOGSA-N
MW579.69 g/mol
LogP5.74
Rot. Bonds8

About trans-(1S,2S)-2-[4-[[9-[(1,1-dioxothian-4-yl)methoxy]-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[4-[[9-[(1,1-dioxothian-4-yl)methoxy]-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylic acid (PubChem CID 86271962) has the molecular formula C32H34FNO6S and a molecular weight of 579.69 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[[9-[(1,1-dioxothian-4-yl)methoxy]-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-[[9-[(1,1-dioxothian-4-yl)methoxy]-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylic acid
PubChem CID86271962
Molecular FormulaC32H34FNO6S
Molecular Weight579.69 g/mol
Exact Mass579.21
IUPAC Nametrans-(1S,2S)-2-[4-[[9-[(1,1-dioxothian-4-yl)methoxy]-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCC2CCS(=O)(=O)CC2)cc2c1-c1cc(CNc3ccc([C@H]4C[C@@H]4C(=O)O)c(F)c3)ccc1OCC2
InChIInChI=1S/C32H34FNO6S/c1-19-12-24(40-18-20-7-10-41(37,38)11-8-20)14-22-6-9-39-30-5-2-21(13-28(30)31(19)22)17-34-23-3-4-25(29(33)15-23)26-16-27(26)32(35)36/h2-5,12-15,20,26-27,34H,6-11,16-18H2,1H3,(H,35,36)/t26-,27+/m1/s1
InChIKeyNMRMSTHLPBMBJG-SXOMAYOGSA-N
XLogP5.74
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1S,2S)-2-[4-[[9-[(1,1-dioxothian-4-yl)methoxy]-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1S,2S)-2-[4-[[9-(1,1-dihydroxythian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118644931
2-[4-[[9-(3-ethylsulfonylpropoxy)-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2-fluorophenyl]cyclopropane-1-carboxylic acid
CID 118644926
trans-(1S,2S)-2-[2-fluoro-4-[[11-methyl-9-(3-methylsulfonylpropoxy)-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid
CID 86271872
trans-ethyl (1S,2S)-2-[2-fluoro-4-[[13-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-15-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]methylamino]phenyl]cyclopropane-1-carboxylate
CID 118629922
trans-ethyl (1S,2S)-2-[4-[2-[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]ethyl]phenyl]cyclopropane-1-carboxylate
CID 157068733
[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methanol
CID 118619192
methyl 2-[(3S)-6-[[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 118629907
methyl 2-[(2S,3S)-2-[[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 137364233
trans-(1S,2S)-2-[5-[[2-fluoro-5-[4-[(4-hydroxy-1,1-dioxothian-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 156596063
trans-(1S,2S)-2-[4-[[10-methyl-8-(3-methylsulfonylpropoxy)-6H-benzo[c]chromen-2-yl]methoxy]phenyl]cyclopropane-1-carboxylic acid
CID 86271778
ethyl 2-[4-[[3-[4-(2-ethoxyethoxy)-2-methoxy-6-methylphenyl]phenyl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylate
CID 143399184
trans-(1S,2S)-2-[5-[[5-(2,6-dimethyl-4-phenylmethoxyphenyl)-2-fluorophenyl]methylamino]-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 156596030

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[[9-[(1,1-dioxothian-4-yl)methoxy]-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[4-[[9-[(1,1-dioxothian-4-yl)methoxy]-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylic acid (CID 86271962) is trans-(1S,2S)-2-[4-[[9-[(1,1-dioxothian-4-yl)methoxy]-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[4-[[9-[(1,1-dioxothian-4-yl)methoxy]-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[4-[[9-[(1,1-dioxothian-4-yl)methoxy]-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylic acid is Cc1cc(OCC2CCS(=O)(=O)CC2)cc2c1-c1cc(CNc3ccc([C@H]4C[C@@H]4C(=O)O)c(F)c3)ccc1OCC2.
What is the InChIKey of trans-(1S,2S)-2-[4-[[9-[(1,1-dioxothian-4-yl)methoxy]-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylic acid?
The InChIKey is NMRMSTHLPBMBJG-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H34FNO6S/c1-19-12-24(40-18-20-7-10-41(37,38)11-8-20)14-22-6-9-39-30-5-2-21(13-28(30)31(19)22)17-34-23-3-4-25(29(33)15-23)26-16-27(26)32(35)36/h2-5,12-15,20,26-27,34H,6-11,16-18H2,1H3,(H,35,36)/t26-,27+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[4-[[9-[(1,1-dioxothian-4-yl)methoxy]-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[4-[[9-[(1,1-dioxothian-4-yl)methoxy]-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylic acid has a molecular weight of 579.69 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-[[9-[(1,1-dioxothian-4-yl)methoxy]-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methylamino]-2-fluorophenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 86271962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).