benzyl N-[(2S,4S)-2-[difluoro-(4-methylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate

C26H26F2N2O3 — CID 102457906

IUPACbenzyl N-[(2S,4S)-2-[difluoro-(4-methylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
SMILESCOc1ccc2c(c1)[C@@H](NC(=O)OCc1ccccc1)C[C@@H](C(F)(F)c1ccc(C)cc1)N2
InChIInChI=1S/C26H26F2N2O3/c1-17-8-10-19(11-9-17)26(27,28)24-15-23(21-14-20(32-2)12-13-22(21)29-24)30-25(31)33-16-18-6-4-3-5-7-18/h3-14,23-24,29H,15-16H2,1-2H3,(H,30,31)/t23-,24-/m0/s1
InChIKeyRLRRDTFDIBNEFC-ZEQRLZLVSA-N
MW452.50 g/mol
LogP5.95
Rot. Bonds6

About benzyl N-[(2S,4S)-2-[difluoro-(4-methylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate

benzyl N-[(2S,4S)-2-[difluoro-(4-methylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate (PubChem CID 102457906) has the molecular formula C26H26F2N2O3 and a molecular weight of 452.50 g/mol. Its IUPAC name is benzyl N-[(2S,4S)-2-[difluoro-(4-methylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,4S)-2-[difluoro-(4-methylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
PubChem CID102457906
Molecular FormulaC26H26F2N2O3
Molecular Weight452.50 g/mol
Exact Mass452.19
IUPAC Namebenzyl N-[(2S,4S)-2-[difluoro-(4-methylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
SMILESCOc1ccc2c(c1)[C@@H](NC(=O)OCc1ccccc1)C[C@@H](C(F)(F)c1ccc(C)cc1)N2
InChIInChI=1S/C26H26F2N2O3/c1-17-8-10-19(11-9-17)26(27,28)24-15-23(21-14-20(32-2)12-13-22(21)29-24)30-25(31)33-16-18-6-4-3-5-7-18/h3-14,23-24,29H,15-16H2,1-2H3,(H,30,31)/t23-,24-/m0/s1
InChIKeyRLRRDTFDIBNEFC-ZEQRLZLVSA-N
XLogP5.95
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze benzyl N-[(2S,4S)-2-[difluoro-(4-methylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2R,4S)-2-ethyl-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 154717658
benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 118673216
methyl (2R,4S)-6-methoxy-2-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-7-carboxylate
CID 12016963
benzyl N-[(3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]carbamate
CID 71052472
benzyl N-(5-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl)carbamate
CID 122376834
benzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 20703161
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(3S)-2-sulfanylidene-6-[3-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 90051451
benzyl N-[3-(2,5-dimethoxyanilino)cyclobutyl]carbamate
CID 103392778
benzyl N-(2,3-dihydro-1H-indol-3-yl)carbamate;hydrochloride
CID 139270731
benzyl N-[5-methoxy-3-[(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1H-inden-1-yl]-N-prop-2-enylcarbamate
CID 87461880
benzyl N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate
CID 138980192

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,4S)-2-[difluoro-(4-methylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The IUPAC name of benzyl N-[(2S,4S)-2-[difluoro-(4-methylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate (CID 102457906) is benzyl N-[(2S,4S)-2-[difluoro-(4-methylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,4S)-2-[difluoro-(4-methylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,4S)-2-[difluoro-(4-methylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate is COc1ccc2c(c1)[C@@H](NC(=O)OCc1ccccc1)C[C@@H](C(F)(F)c1ccc(C)cc1)N2.
What is the InChIKey of benzyl N-[(2S,4S)-2-[difluoro-(4-methylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
The InChIKey is RLRRDTFDIBNEFC-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H26F2N2O3/c1-17-8-10-19(11-9-17)26(27,28)24-15-23(21-14-20(32-2)12-13-22(21)29-24)30-25(31)33-16-18-6-4-3-5-7-18/h3-14,23-24,29H,15-16H2,1-2H3,(H,30,31)/t23-,24-/m0/s1.
What are the key properties of benzyl N-[(2S,4S)-2-[difluoro-(4-methylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate?
benzyl N-[(2S,4S)-2-[difluoro-(4-methylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate has a molecular weight of 452.50 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,4S)-2-[difluoro-(4-methylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]carbamate is sourced from PubChem (CID 102457906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).