benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamate

C22H22BrN5O4 — CID 11620297

IUPACbenzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamate
SMILESO=C(NC(Cc1c[nH]c2ncccc12)C(=O)NCC1CC(Br)=NO1)OCc1ccccc1
InChIInChI=1S/C22H22BrN5O4/c23-19-10-16(32-28-19)12-26-21(29)18(9-15-11-25-20-17(15)7-4-8-24-20)27-22(30)31-13-14-5-2-1-3-6-14/h1-8,11,16,18H,9-10,12-13H2,(H,24,25)(H,26,29)(H,27,30)
InChIKeyRAESMYVKYOFPGB-UHFFFAOYSA-N
MW500.35 g/mol
LogP3.01
Rot. Bonds8

About benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamate

benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamate (PubChem CID 11620297) has the molecular formula C22H22BrN5O4 and a molecular weight of 500.35 g/mol. Its IUPAC name is benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamate
PubChem CID11620297
Molecular FormulaC22H22BrN5O4
Molecular Weight500.35 g/mol
Exact Mass499.09
IUPAC Namebenzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamate
SMILESO=C(NC(Cc1c[nH]c2ncccc12)C(=O)NCC1CC(Br)=NO1)OCc1ccccc1
InChIInChI=1S/C22H22BrN5O4/c23-19-10-16(32-28-19)12-26-21(29)18(9-15-11-25-20-17(15)7-4-8-24-20)27-22(30)31-13-14-5-2-1-3-6-14/h1-8,11,16,18H,9-10,12-13H2,(H,24,25)(H,26,29)(H,27,30)
InChIKeyRAESMYVKYOFPGB-UHFFFAOYSA-N
XLogP3.01
TPSA117.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.35
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamate (CID 11620297) is benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamate is O=C(NC(Cc1c[nH]c2ncccc12)C(=O)NCC1CC(Br)=NO1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamate?
The InChIKey is RAESMYVKYOFPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O4/c23-19-10-16(32-28-19)12-26-21(29)18(9-15-11-25-20-17(15)7-4-8-24-20)27-22(30)31-13-14-5-2-1-3-6-14/h1-8,11,16,18H,9-10,12-13H2,(H,24,25)(H,26,29)(H,27,30).
What are the key properties of benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamate?
benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamate has a molecular weight of 500.35 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-yl]carbamate is sourced from PubChem (CID 11620297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).