methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoate

C31H29Cl2F3N2O5 — CID 162226665

IUPACmethyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1CCCO2)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C)cc1F
InChIInChI=1S/C31H29Cl2F3N2O5/c1-16-15-42-9-7-38(16)19-13-24(35)28(25(36)14-19)30(39)37-26(31(40)41-2)10-17-5-6-21(29-20(17)4-3-8-43-29)27-22(32)11-18(34)12-23(27)33/h5-6,11-14,16,26H,3-4,7-10,15H2,1-2H3,(H,37,39)/t16-,26-/m0/s1
InChIKeyGHFXAGJQTJNZAE-QMTYFTJSSA-N
MW637.48 g/mol
LogP6.14
Rot. Bonds7

About methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoate

methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoate (PubChem CID 162226665) has the molecular formula C31H29Cl2F3N2O5 and a molecular weight of 637.48 g/mol. Its IUPAC name is methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoate
PubChem CID162226665
Molecular FormulaC31H29Cl2F3N2O5
Molecular Weight637.48 g/mol
Exact Mass636.14
IUPAC Namemethyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1CCCO2)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C)cc1F
InChIInChI=1S/C31H29Cl2F3N2O5/c1-16-15-42-9-7-38(16)19-13-24(35)28(25(36)14-19)30(39)37-26(31(40)41-2)10-17-5-6-21(29-20(17)4-3-8-43-29)27-22(32)11-18(34)12-23(27)33/h5-6,11-14,16,26H,3-4,7-10,15H2,1-2H3,(H,37,39)/t16-,26-/m0/s1
InChIKeyGHFXAGJQTJNZAE-QMTYFTJSSA-N
XLogP6.14
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.48
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
CID 146961089
(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146615703
methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-(methanesulfonamido)benzoyl]amino]propanoate
CID 146615168
lithium;(2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoic acid;bis(methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoate);hydroxide;hydrate
CID 159748942
methyl (2S)-3-[5-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate
CID 146614888
methyl (2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
CID 146614662
methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate
CID 159422284
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
CID 146565603
lithium;(2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]-3-[4-(1,4,6-trimethyl-2-oxo-3-pyridinyl)naphthalen-1-yl]propanoate;oxolane;hydroxide
CID 159422282
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(2,6-dimethyl-3-oxopyridazin-4-yl)-3,4-dihydro-2H-chromen-5-yl]propanoic acid
CID 146614916
(2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid
CID 146565586
methyl (2S)-2-[[4-[[(2S)-butan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(4-methoxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3,4-dihydro-2H-chromen-5-yl]propanoate
CID 162031645

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoate (CID 162226665) is methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(-c2c(Cl)cc(F)cc2Cl)c2c1CCCO2)NC(=O)c1c(F)cc(N2CCOC[C@@H]2C)cc1F.
What is the InChIKey of methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoate?
The InChIKey is GHFXAGJQTJNZAE-QMTYFTJSSA-N. The full InChI is InChI=1S/C31H29Cl2F3N2O5/c1-16-15-42-9-7-38(16)19-13-24(35)28(25(36)14-19)30(39)37-26(31(40)41-2)10-17-5-6-21(29-20(17)4-3-8-43-29)27-22(32)11-18(34)12-23(27)33/h5-6,11-14,16,26H,3-4,7-10,15H2,1-2H3,(H,37,39)/t16-,26-/m0/s1.
What are the key properties of methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoate?
methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoate has a molecular weight of 637.48 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[8-(2,6-dichloro-4-fluorophenyl)-3,4-dihydro-2H-chromen-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-methylmorpholin-4-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 162226665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).