benzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate

C37H44FN3O7 — CID 170605691

IUPACbenzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
SMILESC[C@@H]1CC2(COCC(=O)N2)C(Cc2cccc(-c3ccccc3OCCN(C)C(=O)OC(C)(C)C)c2F)N1C(=O)OCc1ccccc1
InChIInChI=1S/C37H44FN3O7/c1-25-21-37(24-45-23-32(42)39-37)31(41(25)35(44)47-22-26-12-7-6-8-13-26)20-27-14-11-16-29(33(27)38)28-15-9-10-17-30(28)46-19-18-40(5)34(43)48-36(2,3)4/h6-17,25,31H,18-24H2,1-5H3,(H,39,42)/t25-,31?,37?/m1/s1
InChIKeyQVPVMJKKYKDFBI-PNOQMLJYSA-N
MW661.77 g/mol
LogP5.97
Rot. Bonds9

About benzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate

benzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 170605691) has the molecular formula C37H44FN3O7 and a molecular weight of 661.77 g/mol. Its IUPAC name is benzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
PubChem CID170605691
Molecular FormulaC37H44FN3O7
Molecular Weight661.77 g/mol
Exact Mass661.32
IUPAC Namebenzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
SMILESC[C@@H]1CC2(COCC(=O)N2)C(Cc2cccc(-c3ccccc3OCCN(C)C(=O)OC(C)(C)C)c2F)N1C(=O)OCc1ccccc1
InChIInChI=1S/C37H44FN3O7/c1-25-21-37(24-45-23-32(42)39-37)31(41(25)35(44)47-22-26-12-7-6-8-13-26)20-27-14-11-16-29(33(27)38)28-15-9-10-17-30(28)46-19-18-40(5)34(43)48-36(2,3)4/h6-17,25,31H,18-24H2,1-5H3,(H,39,42)/t25-,31?,37?/m1/s1
InChIKeyQVPVMJKKYKDFBI-PNOQMLJYSA-N
XLogP5.97
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.77
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate with MolForge

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Related Compounds

benzyl (3R)-1-[[3-[2-(5-ethoxy-5-oxopentoxy)phenyl]-2-fluorophenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 174263006
benzyl 1-[[2-fluoro-3-[2-(trifluoromethylsulfonyloxy)phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 174263306
4-[2-[2-fluoro-3-[(3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl)methyl]phenyl]phenyl]butanoic acid
CID 174263213
5-[2-[2-fluoro-3-[[(3R)-3-methyl-7-oxo-2-phenylmethoxycarbonyl-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methyl]phenyl]phenyl]pent-4-ynoic acid
CID 170605704
tert-butyl (6S)-6-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-7-(1-fluoropropylsulfonylamino)-5-azaspiro[2.4]heptane-5-carboxylate
CID 169174066
(1S,3R,5S)-1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-N-ethyl-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxamide
CID 166107705
1-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-2-(2-fluorocyclopropanecarbonyl)-3-methyl-9-oxa-2,6-diazaspiro[4.5]decan-7-one
CID 166107766
tert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 170774885
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
benzyl N-methyl-N-[2-[2-(1-methylcyclopropyl)phenoxy]ethyl]carbamate
CID 58072139
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
tert-butyl 7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]indole-1-carboxylate
CID 23544630

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of benzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate (CID 170605691) is benzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for benzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for benzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate is C[C@@H]1CC2(COCC(=O)N2)C(Cc2cccc(-c3ccccc3OCCN(C)C(=O)OC(C)(C)C)c2F)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is QVPVMJKKYKDFBI-PNOQMLJYSA-N. The full InChI is InChI=1S/C37H44FN3O7/c1-25-21-37(24-45-23-32(42)39-37)31(41(25)35(44)47-22-26-12-7-6-8-13-26)20-27-14-11-16-29(33(27)38)28-15-9-10-17-30(28)46-19-18-40(5)34(43)48-36(2,3)4/h6-17,25,31H,18-24H2,1-5H3,(H,39,42)/t25-,31?,37?/m1/s1.
What are the key properties of benzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
benzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 661.77 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-1-[[2-fluoro-3-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]phenyl]phenyl]methyl]-3-methyl-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 170605691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).