tert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate

C27H36FN3O6 — CID 69193963

IUPACtert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate
SMILESCOc1ccc2ncc(F)c(C=C[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)[C@H](C[C@@H]4COC(C)(C)O4)O3)c2n1
InChIInChI=1S/C27H36FN3O6/c1-26(2,3)37-25(32)30-20-10-8-16(35-22(20)13-17-15-34-27(4,5)36-17)7-9-18-19(28)14-29-21-11-12-23(33-6)31-24(18)21/h7,9,11-12,14,16-17,20,22H,8,10,13,15H2,1-6H3,(H,30,32)/t16-,17-,20-,22+/m1/s1
InChIKeyNPTDFDJPCULCFM-PCBBRVBVSA-N
MW517.60 g/mol
LogP4.77
Rot. Bonds6

About tert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate

tert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate (PubChem CID 69193963) has the molecular formula C27H36FN3O6 and a molecular weight of 517.60 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate
PubChem CID69193963
Molecular FormulaC27H36FN3O6
Molecular Weight517.60 g/mol
Exact Mass517.26
IUPAC Nametert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate
SMILESCOc1ccc2ncc(F)c(C=C[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)[C@H](C[C@@H]4COC(C)(C)O4)O3)c2n1
InChIInChI=1S/C27H36FN3O6/c1-26(2,3)37-25(32)30-20-10-8-16(35-22(20)13-17-15-34-27(4,5)36-17)7-9-18-19(28)14-29-21-11-12-23(33-6)31-24(18)21/h7,9,11-12,14,16-17,20,22H,8,10,13,15H2,1-6H3,(H,30,32)/t16-,17-,20-,22+/m1/s1
InChIKeyNPTDFDJPCULCFM-PCBBRVBVSA-N
XLogP4.77
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-3-yl]carbamate
CID 69193257
tert-butyl N-[(2R,3R,6S)-2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]carbamate
CID 67996106
tert-butyl N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate
CID 69192070
tert-butyl N-[(4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]-4-hydroxypiperidin-3-yl]carbamate
CID 70883923
tert-butyl N-[4-[2-(3-methoxyquinoxalin-5-yl)ethenyl]cyclohexyl]carbamate
CID 68618535
methyl 2-methoxy-8-[(E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]ethenyl]quinoline-5-carboxylate
CID 67367023
ethyl 3-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)prop-2-enoate
CID 66736918
8-bromo-7-fluoro-2-methoxy-1,5-naphthyridine;bis(tert-butyl N-[1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)piperidin-4-yl]carbamate);tert-butyl N-piperidin-4-ylcarbamate;1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)piperidin-4-amine
CID 158837249
2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetic acid
CID 24784659
[2-[(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 87573780
methyl 2-[(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]acetate
CID 102166668
tert-butyl N-[(2R)-2-(6-fluoro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]carbamate
CID 67131153

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate (CID 69193963) is tert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate is COc1ccc2ncc(F)c(C=C[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)[C@H](C[C@@H]4COC(C)(C)O4)O3)c2n1.
What is the InChIKey of tert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate?
The InChIKey is NPTDFDJPCULCFM-PCBBRVBVSA-N. The full InChI is InChI=1S/C27H36FN3O6/c1-26(2,3)37-25(32)30-20-10-8-16(35-22(20)13-17-15-34-27(4,5)36-17)7-9-18-19(28)14-29-21-11-12-23(33-6)31-24(18)21/h7,9,11-12,14,16-17,20,22H,8,10,13,15H2,1-6H3,(H,30,32)/t16-,17-,20-,22+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate?
tert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate has a molecular weight of 517.60 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate is sourced from PubChem (CID 69193963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).