tert-butyl N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate

C22H29FN2O6 — CID 67366628

IUPACtert-butyl N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate
SMILESCOc1ccc2ncc(F)c(C(O)C(O)[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)CO3)c2c1
InChIInChI=1S/C22H29FN2O6/c1-22(2,3)31-21(28)25-12-5-8-17(30-11-12)19(26)20(27)18-14-9-13(29-4)6-7-16(14)24-10-15(18)23/h6-7,9-10,12,17,19-20,26-27H,5,8,11H2,1-4H3,(H,25,28)/t12-,17+,19?,20?/m1/s1
InChIKeyUYFZATZYJVVZEY-ADJUBXBMSA-N
MW436.48 g/mol
LogP2.85
Rot. Bonds5

About tert-butyl N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate

tert-butyl N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate (PubChem CID 67366628) has the molecular formula C22H29FN2O6 and a molecular weight of 436.48 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate
PubChem CID67366628
Molecular FormulaC22H29FN2O6
Molecular Weight436.48 g/mol
Exact Mass436.20
IUPAC Nametert-butyl N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate
SMILESCOc1ccc2ncc(F)c(C(O)C(O)[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)CO3)c2c1
InChIInChI=1S/C22H29FN2O6/c1-22(2,3)31-21(28)25-12-5-8-17(30-11-12)19(26)20(27)18-14-9-13(29-4)6-7-16(14)24-10-15(18)23/h6-7,9-10,12,17,19-20,26-27H,5,8,11H2,1-4H3,(H,25,28)/t12-,17+,19?,20?/m1/s1
InChIKeyUYFZATZYJVVZEY-ADJUBXBMSA-N
XLogP2.85
TPSA110.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[4-[(1S)-1-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]cyclohexyl]carbamate
CID 68631993
tert-butyl N-[4-[(9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl)methyl]cyclohexyl]carbamate
CID 86730705
(1S)-2-(5-amino-1,3-dioxan-2-yl)-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 146550272
tert-butyl N-[(1S,3S)-3-[(6-methoxy-4-methylquinolin-2-yl)amino]cyclopentyl]carbamate
CID 86608909
tert-butyl N-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)prop-1-enyl]cyclohexyl]carbamate
CID 71118498
tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 71052996
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
(S)-(3-fluoro-6-methoxyquinolin-4-yl)-[(1S)-1-methyl-2-methylidenecyclopropyl]methanol
CID 132521149
tert-butyl N-[[4-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]morpholin-2-yl]methyl]carbamate
CID 69441975
3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropanal
CID 145147650
tert-butyl N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 22182075
methyl 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-prop-2-ynylpiperidine-3-carboxylate
CID 139996950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate (CID 67366628) is tert-butyl N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate is COc1ccc2ncc(F)c(C(O)C(O)[C@@H]3CC[C@@H](NC(=O)OC(C)(C)C)CO3)c2c1.
What is the InChIKey of tert-butyl N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate?
The InChIKey is UYFZATZYJVVZEY-ADJUBXBMSA-N. The full InChI is InChI=1S/C22H29FN2O6/c1-22(2,3)31-21(28)25-12-5-8-17(30-11-12)19(26)20(27)18-14-9-13(29-4)6-7-16(14)24-10-15(18)23/h6-7,9-10,12,17,19-20,26-27H,5,8,11H2,1-4H3,(H,25,28)/t12-,17+,19?,20?/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate?
tert-butyl N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate has a molecular weight of 436.48 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S)-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)-1,2-dihydroxyethyl]oxan-3-yl]carbamate is sourced from PubChem (CID 67366628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).