3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;tert-butyl N-[(3S)-1-[3-fluoro-2-(phenylcarbamoyl)phenyl]-2-oxopentan-3-yl]carbamate;deuterium monohydride;methane

C42H50F2N4O5 — CID 162169972

IUPAC3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;tert-butyl N-[(3S)-1-[3-fluoro-2-(phenylcarbamoyl)phenyl]-2-oxopentan-3-yl]carbamate;deuterium monohydride;methane
SMILESC.CC[C@H](N)c1cc2cccc(F)c2c(=O)n1-c1ccccc1.CC[C@H](NC(=O)OC(C)(C)C)C(=O)Cc1cccc(F)c1C(=O)Nc1ccccc1.[H][2H]
InChIInChI=1S/C23H27FN2O4.C18H17FN2O.CH4.H2/c1-5-18(26-22(29)30-23(2,3)4)19(27)14-15-10-9-13-17(24)20(15)21(28)25-16-11-7-6-8-12-16;1-2-15(20)16-11-12-7-6-10-14(19)17(12)18(22)21(16)13-8-4-3-5-9-13;;/h6-13,18H,5,14H2,1-4H3,(H,25,28)(H,26,29);3-11,15H,2,20H2,1H3;1H4;1H/t18-;15-;;/m00../s1/i;;;1+1
InChIKeyZNQSPWUQLNLDFY-OAJGJORJSA-N
MW729.89 g/mol
LogP8.91
Rot. Bonds10

About 3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;tert-butyl N-[(3S)-1-[3-fluoro-2-(phenylcarbamoyl)phenyl]-2-oxopentan-3-yl]carbamate;deuterium monohydride;methane

3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;tert-butyl N-[(3S)-1-[3-fluoro-2-(phenylcarbamoyl)phenyl]-2-oxopentan-3-yl]carbamate;deuterium monohydride;methane (PubChem CID 162169972) has the molecular formula C42H50F2N4O5 and a molecular weight of 729.89 g/mol. Its IUPAC name is 3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;tert-butyl N-[(3S)-1-[3-fluoro-2-(phenylcarbamoyl)phenyl]-2-oxopentan-3-yl]carbamate;deuterium monohydride;methane.

Molecular Properties

Compound Name3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;tert-butyl N-[(3S)-1-[3-fluoro-2-(phenylcarbamoyl)phenyl]-2-oxopentan-3-yl]carbamate;deuterium monohydride;methane
PubChem CID162169972
Molecular FormulaC42H50F2N4O5
Molecular Weight729.89 g/mol
Exact Mass729.38
IUPAC Name3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;tert-butyl N-[(3S)-1-[3-fluoro-2-(phenylcarbamoyl)phenyl]-2-oxopentan-3-yl]carbamate;deuterium monohydride;methane
SMILESC.CC[C@H](N)c1cc2cccc(F)c2c(=O)n1-c1ccccc1.CC[C@H](NC(=O)OC(C)(C)C)C(=O)Cc1cccc(F)c1C(=O)Nc1ccccc1.[H][2H]
InChIInChI=1S/C23H27FN2O4.C18H17FN2O.CH4.H2/c1-5-18(26-22(29)30-23(2,3)4)19(27)14-15-10-9-13-17(24)20(15)21(28)25-16-11-7-6-8-12-16;1-2-15(20)16-11-12-7-6-10-14(19)17(12)18(22)21(16)13-8-4-3-5-9-13;;/h6-13,18H,5,14H2,1-4H3,(H,25,28)(H,26,29);3-11,15H,2,20H2,1H3;1H4;1H/t18-;15-;;/m00../s1/i;;;1+1
InChIKeyZNQSPWUQLNLDFY-OAJGJORJSA-N
XLogP8.91
TPSA132.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.89
LogP ≤ 58.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1S)-1-aminoethyl]-8-methyl-2-phenylisoquinolin-1-one;tert-butyl N-[4-[3-methyl-2-(phenylcarbamoyl)phenyl]-3-oxobutan-2-yl]carbamate;2,6-dimethyl-N-phenylbenzamide;N-methoxy-N,2-dimethylpropanamide;3-methylbutan-2-one
CID 157279011
2-[(1S)-1-aminopropyl]-5-fluoro-3-phenylquinazolin-4-one;tert-butyl N-[(2S)-1-(N-(2-fluoro-6-nitrobenzoyl)anilino)-1-oxobutan-2-yl]carbamate;5-fluoro-2-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)propyl]-3-phenylquinazolin-4-one;2-fluoro-6-nitro-N-phenylbenzamide
CID 158316054
tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate
CID 140814473
tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 90232844
tert-butyl N-[(2S)-4-[3-chloro-2-[(3-cyanophenyl)carbamoyl]phenyl]-3-oxobutan-2-yl]carbamate
CID 71273922
tert-butyl N-[(1S)-1-[3-(1,3-dihydroisoindol-2-yl)-5-fluoro-4-oxoquinazolin-2-yl]propyl]carbamate
CID 141459076
tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
CID 137476613
tert-butyl N-[1-(2-fluorophenyl)-3-oxo-4-pyridin-2-ylbutan-2-yl]carbamate
CID 77156771
tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate
CID 151110039
tert-butyl N-[3-[[(1S)-1-[8-[(4-methoxyphenyl)methylamino]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidin-2-yl]carbamate
CID 118003868
tert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate
CID 146634121
2-methylpropyl 3-[[2-chloro-6-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxobutyl]benzoyl]amino]benzoate
CID 90291004

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;tert-butyl N-[(3S)-1-[3-fluoro-2-(phenylcarbamoyl)phenyl]-2-oxopentan-3-yl]carbamate;deuterium monohydride;methane?
The IUPAC name of 3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;tert-butyl N-[(3S)-1-[3-fluoro-2-(phenylcarbamoyl)phenyl]-2-oxopentan-3-yl]carbamate;deuterium monohydride;methane (CID 162169972) is 3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;tert-butyl N-[(3S)-1-[3-fluoro-2-(phenylcarbamoyl)phenyl]-2-oxopentan-3-yl]carbamate;deuterium monohydride;methane.
What is the SMILES notation for 3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;tert-butyl N-[(3S)-1-[3-fluoro-2-(phenylcarbamoyl)phenyl]-2-oxopentan-3-yl]carbamate;deuterium monohydride;methane?
The canonical SMILES for 3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;tert-butyl N-[(3S)-1-[3-fluoro-2-(phenylcarbamoyl)phenyl]-2-oxopentan-3-yl]carbamate;deuterium monohydride;methane is C.CC[C@H](N)c1cc2cccc(F)c2c(=O)n1-c1ccccc1.CC[C@H](NC(=O)OC(C)(C)C)C(=O)Cc1cccc(F)c1C(=O)Nc1ccccc1.[H][2H].
What is the InChIKey of 3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;tert-butyl N-[(3S)-1-[3-fluoro-2-(phenylcarbamoyl)phenyl]-2-oxopentan-3-yl]carbamate;deuterium monohydride;methane?
The InChIKey is ZNQSPWUQLNLDFY-OAJGJORJSA-N. The full InChI is InChI=1S/C23H27FN2O4.C18H17FN2O.CH4.H2/c1-5-18(26-22(29)30-23(2,3)4)19(27)14-15-10-9-13-17(24)20(15)21(28)25-16-11-7-6-8-12-16;1-2-15(20)16-11-12-7-6-10-14(19)17(12)18(22)21(16)13-8-4-3-5-9-13;;/h6-13,18H,5,14H2,1-4H3,(H,25,28)(H,26,29);3-11,15H,2,20H2,1H3;1H4;1H/t18-;15-;;/m00../s1/i;;;1+1.
What are the key properties of 3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;tert-butyl N-[(3S)-1-[3-fluoro-2-(phenylcarbamoyl)phenyl]-2-oxopentan-3-yl]carbamate;deuterium monohydride;methane?
3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;tert-butyl N-[(3S)-1-[3-fluoro-2-(phenylcarbamoyl)phenyl]-2-oxopentan-3-yl]carbamate;deuterium monohydride;methane has a molecular weight of 729.89 g/mol, XLogP of 8.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminopropyl]-8-fluoro-2-phenylisoquinolin-1-one;tert-butyl N-[(3S)-1-[3-fluoro-2-(phenylcarbamoyl)phenyl]-2-oxopentan-3-yl]carbamate;deuterium monohydride;methane is sourced from PubChem (CID 162169972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).