methyl 5-[(2R,4R)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate;methyl 5-[(2R,4S)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate

C62H60F2N2O6 — CID 161065879

IUPACmethyl 5-[(2R,4R)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate;methyl 5-[(2R,4S)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate
SMILESCOC(=O)c1cc([C@@H]2C[C@H](CN[C@H](C)c3ccc(F)c4ccccc34)Oc3ccccc32)ccc1C.COC(=O)c1cc([C@H]2C[C@H](CN[C@H](C)c3ccc(F)c4ccccc34)Oc3ccccc32)ccc1C
InChIInChI=1S/2C31H30FNO3/c2*1-19-12-13-21(16-27(19)31(34)35-3)28-17-22(36-30-11-7-6-10-26(28)30)18-33-20(2)23-14-15-29(32)25-9-5-4-8-24(23)25/h2*4-16,20,22,28,33H,17-18H2,1-3H3/t20-,22-,28+;20-,22-,28-/m11/s1
InChIKeyUDZZBSOJANOSGA-YNALUWETSA-N
MW967.17 g/mol
LogP13.42
Rot. Bonds12

About methyl 5-[(2R,4R)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate;methyl 5-[(2R,4S)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate

methyl 5-[(2R,4R)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate;methyl 5-[(2R,4S)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate (PubChem CID 161065879) has the molecular formula C62H60F2N2O6 and a molecular weight of 967.17 g/mol. Its IUPAC name is methyl 5-[(2R,4R)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate;methyl 5-[(2R,4S)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(2R,4R)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate;methyl 5-[(2R,4S)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate
PubChem CID161065879
Molecular FormulaC62H60F2N2O6
Molecular Weight967.17 g/mol
Exact Mass966.44
IUPAC Namemethyl 5-[(2R,4R)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate;methyl 5-[(2R,4S)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate
SMILESCOC(=O)c1cc([C@@H]2C[C@H](CN[C@H](C)c3ccc(F)c4ccccc34)Oc3ccccc32)ccc1C.COC(=O)c1cc([C@H]2C[C@H](CN[C@H](C)c3ccc(F)c4ccccc34)Oc3ccccc32)ccc1C
InChIInChI=1S/2C31H30FNO3/c2*1-19-12-13-21(16-27(19)31(34)35-3)28-17-22(36-30-11-7-6-10-26(28)30)18-33-20(2)23-14-15-29(32)25-9-5-4-8-24(23)25/h2*4-16,20,22,28,33H,17-18H2,1-3H3/t20-,22-,28+;20-,22-,28-/m11/s1
InChIKeyUDZZBSOJANOSGA-YNALUWETSA-N
XLogP13.42
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.17
LogP ≤ 513.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(2R,4R)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate;methyl 5-[(2R,4S)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate with MolForge

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Related Compounds

5-[(2R,4S)-2-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoic acid
CID 71731896
methyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 71730996
methyl 2-methoxy-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 78161717
methyl 2-fluoro-5-[(2S,4S)-2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 71730864
methyl 5-[3-[2-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoate
CID 144582183
methyl 4-[(2S,4S)-2-[3-[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]propyl]-3,4-dihydro-2H-chromen-4-yl]-3-methylbenzoate
CID 71730605
2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677327
2-[2-fluoro-5-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoic acid
CID 126683698
2-[[2-methyl-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoyl]amino]acetic acid;hydrochloride
CID 71730219
2-fluoro-5-[(2R,4S)-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677341
4-[(2S,4S)-2-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]propyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 138677425
2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 126683852

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R,4R)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate;methyl 5-[(2R,4S)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate?
The IUPAC name of methyl 5-[(2R,4R)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate;methyl 5-[(2R,4S)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate (CID 161065879) is methyl 5-[(2R,4R)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate;methyl 5-[(2R,4S)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[(2R,4R)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate;methyl 5-[(2R,4S)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[(2R,4R)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate;methyl 5-[(2R,4S)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate is COC(=O)c1cc([C@@H]2C[C@H](CN[C@H](C)c3ccc(F)c4ccccc34)Oc3ccccc32)ccc1C.COC(=O)c1cc([C@H]2C[C@H](CN[C@H](C)c3ccc(F)c4ccccc34)Oc3ccccc32)ccc1C.
What is the InChIKey of methyl 5-[(2R,4R)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate;methyl 5-[(2R,4S)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate?
The InChIKey is UDZZBSOJANOSGA-YNALUWETSA-N. The full InChI is InChI=1S/2C31H30FNO3/c2*1-19-12-13-21(16-27(19)31(34)35-3)28-17-22(36-30-11-7-6-10-26(28)30)18-33-20(2)23-14-15-29(32)25-9-5-4-8-24(23)25/h2*4-16,20,22,28,33H,17-18H2,1-3H3/t20-,22-,28+;20-,22-,28-/m11/s1.
What are the key properties of methyl 5-[(2R,4R)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate;methyl 5-[(2R,4S)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate?
methyl 5-[(2R,4R)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate;methyl 5-[(2R,4S)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate has a molecular weight of 967.17 g/mol, XLogP of 13.42, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R,4R)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate;methyl 5-[(2R,4S)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate is sourced from PubChem (CID 161065879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).