tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate

C31H35FN4O4 — CID 70336752

IUPACtert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1ccccn1)Cc1ccccc1F
InChIInChI=1S/C31H35FN4O4/c1-31(2,3)40-30(39)35-25(16-22-11-6-7-14-26(22)32)18-28(37)36-20-23-12-5-4-10-21(23)17-27(36)29(38)34-19-24-13-8-9-15-33-24/h4-15,25,27H,16-20H2,1-3H3,(H,34,38)(H,35,39)/t25-,27+/m1/s1
InChIKeyAZPCGMWNJMTDGR-VPUSJEBWSA-N
MW546.64 g/mol
LogP4.32
Rot. Bonds8

About tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate

tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate (PubChem CID 70336752) has the molecular formula C31H35FN4O4 and a molecular weight of 546.64 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate
PubChem CID70336752
Molecular FormulaC31H35FN4O4
Molecular Weight546.64 g/mol
Exact Mass546.26
IUPAC Nametert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1ccccn1)Cc1ccccc1F
InChIInChI=1S/C31H35FN4O4/c1-31(2,3)40-30(39)35-25(16-22-11-6-7-14-26(22)32)18-28(37)36-20-23-12-5-4-10-21(23)17-27(36)29(38)34-19-24-13-8-9-15-33-24/h4-15,25,27H,16-20H2,1-3H3,(H,34,38)(H,35,39)/t25-,27+/m1/s1
InChIKeyAZPCGMWNJMTDGR-VPUSJEBWSA-N
XLogP4.32
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.64
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate (CID 70336752) is tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1ccccn1)Cc1ccccc1F.
What is the InChIKey of tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate?
The InChIKey is AZPCGMWNJMTDGR-VPUSJEBWSA-N. The full InChI is InChI=1S/C31H35FN4O4/c1-31(2,3)40-30(39)35-25(16-22-11-6-7-14-26(22)32)18-28(37)36-20-23-12-5-4-10-21(23)17-27(36)29(38)34-19-24-13-8-9-15-33-24/h4-15,25,27H,16-20H2,1-3H3,(H,34,38)(H,35,39)/t25-,27+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate has a molecular weight of 546.64 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(2-fluorophenyl)-4-oxo-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-2-yl]carbamate is sourced from PubChem (CID 70336752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).