tert-butyl N-[6-[(3-bromo-4-methoxy-5-nitrophenyl)methoxymethyl]-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate

C27H29BrFN3O7 — CID 171437460

IUPACtert-butyl N-[6-[(3-bromo-4-methoxy-5-nitrophenyl)methoxymethyl]-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(F)c(COCc3cc(Br)c(OC)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C27H29BrFN3O7/c1-27(2,3)39-26(33)31(14-17-6-8-19(36-4)9-7-17)24-11-10-21(29)22(30-24)16-38-15-18-12-20(28)25(37-5)23(13-18)32(34)35/h6-13H,14-16H2,1-5H3
InChIKeyXNISTQPHEXIUFG-UHFFFAOYSA-N
MW606.45 g/mol
LogP6.57
Rot. Bonds10

About tert-butyl N-[6-[(3-bromo-4-methoxy-5-nitrophenyl)methoxymethyl]-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate

tert-butyl N-[6-[(3-bromo-4-methoxy-5-nitrophenyl)methoxymethyl]-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 171437460) has the molecular formula C27H29BrFN3O7 and a molecular weight of 606.45 g/mol. Its IUPAC name is tert-butyl N-[6-[(3-bromo-4-methoxy-5-nitrophenyl)methoxymethyl]-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(3-bromo-4-methoxy-5-nitrophenyl)methoxymethyl]-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
PubChem CID171437460
Molecular FormulaC27H29BrFN3O7
Molecular Weight606.45 g/mol
Exact Mass605.12
IUPAC Nametert-butyl N-[6-[(3-bromo-4-methoxy-5-nitrophenyl)methoxymethyl]-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(F)c(COCc3cc(Br)c(OC)c([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C27H29BrFN3O7/c1-27(2,3)39-26(33)31(14-17-6-8-19(36-4)9-7-17)24-11-10-21(29)22(30-24)16-38-15-18-12-20(28)25(37-5)23(13-18)32(34)35/h6-13H,14-16H2,1-5H3
InChIKeyXNISTQPHEXIUFG-UHFFFAOYSA-N
XLogP6.57
TPSA113.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.45
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(bromomethyl)-6-methyl-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 135169140
tert-butyl N-[3-[[(2R)-1-[(3-bromo-4-methoxy-5-nitrophenyl)methoxy]propan-2-yl]carbamoyl]-5-chloropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
CID 164786194
methyl 2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-methylpyridine-4-carboxylate
CID 135153900
tert-butyl N-[5-fluoro-6-[2-[4-methoxy-3-(1-methylpyrazol-3-yl)-5-nitrophenyl]ethoxymethyl]-2-pyridinyl]carbamate
CID 165400606
tert-butyl N-ethyl-N-(3-fluoro-4-nitrophenyl)carbamate
CID 125115881
methyl 4-(5-bromo-2-fluorophenyl)-2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methyl-1,3-thiazine-6-carboxylate
CID 118866835
tert-butyl N-[3-bromo-4-chloro-5-[methoxycarbonyl-[(4-methoxyphenyl)methyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 86708464
methyl 5-fluoro-2-[(E)-3-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxoprop-1-enyl]-3-nitrobenzoate
CID 176807989
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 122596196
tert-butyl N-[4-[[(2S)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 118300612
tert-butyl N-[4-[[(3R)-2-cyano-4-oxoazetidin-3-yl]methyl]-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 118300382
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate
CID 134413306

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(3-bromo-4-methoxy-5-nitrophenyl)methoxymethyl]-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[6-[(3-bromo-4-methoxy-5-nitrophenyl)methoxymethyl]-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate (CID 171437460) is tert-butyl N-[6-[(3-bromo-4-methoxy-5-nitrophenyl)methoxymethyl]-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(3-bromo-4-methoxy-5-nitrophenyl)methoxymethyl]-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(3-bromo-4-methoxy-5-nitrophenyl)methoxymethyl]-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate is COc1ccc(CN(C(=O)OC(C)(C)C)c2ccc(F)c(COCc3cc(Br)c(OC)c([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of tert-butyl N-[6-[(3-bromo-4-methoxy-5-nitrophenyl)methoxymethyl]-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?
The InChIKey is XNISTQPHEXIUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrFN3O7/c1-27(2,3)39-26(33)31(14-17-6-8-19(36-4)9-7-17)24-11-10-21(29)22(30-24)16-38-15-18-12-20(28)25(37-5)23(13-18)32(34)35/h6-13H,14-16H2,1-5H3.
What are the key properties of tert-butyl N-[6-[(3-bromo-4-methoxy-5-nitrophenyl)methoxymethyl]-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate?
tert-butyl N-[6-[(3-bromo-4-methoxy-5-nitrophenyl)methoxymethyl]-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 606.45 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(3-bromo-4-methoxy-5-nitrophenyl)methoxymethyl]-5-fluoro-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 171437460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).