N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxooxolane-2-carboxamide

C27H31FN2O4 — CID 118940398

IUPACN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxooxolane-2-carboxamide
SMILESC[C@H](NC(=O)C1CCC(=O)O1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1
InChIInChI=1S/C27H31FN2O4/c1-17(29-27(32)25-10-11-26(31)34-25)20-6-4-18(5-7-20)13-30-14-21-8-9-22(33-16-19-2-3-19)12-23(21)24(28)15-30/h4-9,12,17,19,24-25H,2-3,10-11,13-16H2,1H3,(H,29,32)/t17-,24?,25?/m0/s1
InChIKeyFEGDYXJOBXKFSH-HHDZUXODSA-N
MW466.55 g/mol
LogP4.38
Rot. Bonds8

About N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxooxolane-2-carboxamide

N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxooxolane-2-carboxamide (PubChem CID 118940398) has the molecular formula C27H31FN2O4 and a molecular weight of 466.55 g/mol. Its IUPAC name is N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxooxolane-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxooxolane-2-carboxamide
PubChem CID118940398
Molecular FormulaC27H31FN2O4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC NameN-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxooxolane-2-carboxamide
SMILESC[C@H](NC(=O)C1CCC(=O)O1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1
InChIInChI=1S/C27H31FN2O4/c1-17(29-27(32)25-10-11-26(31)34-25)20-6-4-18(5-7-20)13-30-14-21-8-9-22(33-16-19-2-3-19)12-23(21)24(28)15-30/h4-9,12,17,19,24-25H,2-3,10-11,13-16H2,1H3,(H,29,32)/t17-,24?,25?/m0/s1
InChIKeyFEGDYXJOBXKFSH-HHDZUXODSA-N
XLogP4.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxooxolane-2-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxooxolane-2-carboxamide (CID 118940398) is N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxooxolane-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxooxolane-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxooxolane-2-carboxamide is C[C@H](NC(=O)C1CCC(=O)O1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3C(F)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxooxolane-2-carboxamide?
The InChIKey is FEGDYXJOBXKFSH-HHDZUXODSA-N. The full InChI is InChI=1S/C27H31FN2O4/c1-17(29-27(32)25-10-11-26(31)34-25)20-6-4-18(5-7-20)13-30-14-21-8-9-22(33-16-19-2-3-19)12-23(21)24(28)15-30/h4-9,12,17,19,24-25H,2-3,10-11,13-16H2,1H3,(H,29,32)/t17-,24?,25?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxooxolane-2-carboxamide?
N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxooxolane-2-carboxamide has a molecular weight of 466.55 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-5-oxooxolane-2-carboxamide is sourced from PubChem (CID 118940398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).