methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]carbamate

C33H29ClF2N2O6 — CID 156856439

IUPACmethyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]carbamate
SMILESCOC(=O)NCC1(c2ccccc2)Oc2cc(F)c(Cl)c(-c3c(C(N)=O)ccc(OC)c3F)c2C1COCc1ccccc1
InChIInChI=1S/C33H29ClF2N2O6/c1-41-24-14-13-21(31(37)39)26(30(24)36)28-27-22(17-43-16-19-9-5-3-6-10-19)33(18-38-32(40)42-2,20-11-7-4-8-12-20)44-25(27)15-23(35)29(28)34/h3-15,22H,16-18H2,1-2H3,(H2,37,39)(H,38,40)
InChIKeyZCHFBXVUFBPJPY-UHFFFAOYSA-N
MW623.05 g/mol
LogP6.34
Rot. Bonds10

About methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]carbamate

methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 156856439) has the molecular formula C33H29ClF2N2O6 and a molecular weight of 623.05 g/mol. Its IUPAC name is methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]carbamate
PubChem CID156856439
Molecular FormulaC33H29ClF2N2O6
Molecular Weight623.05 g/mol
Exact Mass622.17
IUPAC Namemethyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]carbamate
SMILESCOC(=O)NCC1(c2ccccc2)Oc2cc(F)c(Cl)c(-c3c(C(N)=O)ccc(OC)c3F)c2C1COCc1ccccc1
InChIInChI=1S/C33H29ClF2N2O6/c1-41-24-14-13-21(31(37)39)26(30(24)36)28-27-22(17-43-16-19-9-5-3-6-10-19)33(18-38-32(40)42-2,20-11-7-4-8-12-20)44-25(27)15-23(35)29(28)34/h3-15,22H,16-18H2,1-2H3,(H2,37,39)(H,38,40)
InChIKeyZCHFBXVUFBPJPY-UHFFFAOYSA-N
XLogP6.34
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.05
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[1-[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
CID 166068370
tert-butyl N-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 158181296
tert-butyl N-[[3-[[4-[[(2S,3S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methylamino]cyclohexanecarbonyl]amino]cyclobutyl]methyl]carbamate
CID 177361623
2-[(2S,3S)-5-chloro-6-fluoro-2-[[(4-hydroxy-4-methylcyclohexyl)amino]methyl]-3-methyl-2-pyridin-3-yl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 156855462
methyl N-tert-butyl-N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 156855513
tert-butyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-3-hydroxy-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 168860402
[(2S)-4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid
CID 166749067
2-[(2S)-5-chloro-6-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzoic acid
CID 172515680
2-[2-[(benzylamino)methyl]-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-[(2S)-2-[(2S)-oxan-2-yl]oxypropoxy]benzamide
CID 156855782
tert-butyl N-[[(2S,3R)-4-bromo-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 156855729
methyl N-[1-[5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-2,2-dimethylpropyl]carbamate
CID 166068354
2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 167497137

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]carbamate?
The IUPAC name of methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]carbamate (CID 156856439) is methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]carbamate is COC(=O)NCC1(c2ccccc2)Oc2cc(F)c(Cl)c(-c3c(C(N)=O)ccc(OC)c3F)c2C1COCc1ccccc1.
What is the InChIKey of methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]carbamate?
The InChIKey is ZCHFBXVUFBPJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClF2N2O6/c1-41-24-14-13-21(31(37)39)26(30(24)36)28-27-22(17-43-16-19-9-5-3-6-10-19)33(18-38-32(40)42-2,20-11-7-4-8-12-20)44-25(27)15-23(35)29(28)34/h3-15,22H,16-18H2,1-2H3,(H2,37,39)(H,38,40).
What are the key properties of methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]carbamate?
methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 623.05 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-(6-carbamoyl-2-fluoro-3-methoxyphenyl)-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 156856439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).