methyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate

C24H29FN2O3 — CID 118940416

IUPACmethyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate
SMILESCOC(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1
InChIInChI=1S/C24H29FN2O3/c1-16(26-24(28)29-2)19-7-5-17(6-8-19)12-27-13-20-9-10-21(30-15-18-3-4-18)11-22(20)23(25)14-27/h5-11,16,18,23H,3-4,12-15H2,1-2H3,(H,26,28)/t16-,23?/m0/s1
InChIKeyHVWMGCKOXCFOFW-GZWBLTSWSA-N
MW412.51 g/mol
LogP4.92
Rot. Bonds7

About methyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate

methyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate (PubChem CID 118940416) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is methyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate
PubChem CID118940416
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Namemethyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate
SMILESCOC(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1
InChIInChI=1S/C24H29FN2O3/c1-16(26-24(28)29-2)19-7-5-17(6-8-19)12-27-13-20-9-10-21(30-15-18-3-4-18)11-22(20)23(25)14-27/h5-11,16,18,23H,3-4,12-15H2,1-2H3,(H,26,28)/t16-,23?/m0/s1
InChIKeyHVWMGCKOXCFOFW-GZWBLTSWSA-N
XLogP4.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate?
The IUPAC name of methyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate (CID 118940416) is methyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate is COC(=O)N[C@@H](C)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1.
What is the InChIKey of methyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate?
The InChIKey is HVWMGCKOXCFOFW-GZWBLTSWSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-16(26-24(28)29-2)19-7-5-17(6-8-19)12-27-13-20-9-10-21(30-15-18-3-4-18)11-22(20)23(25)14-27/h5-11,16,18,23H,3-4,12-15H2,1-2H3,(H,26,28)/t16-,23?/m0/s1.
What are the key properties of methyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate?
methyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate has a molecular weight of 412.51 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 118940416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).