N-(3,4-dihydro-1H-isochromen-7-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide

C28H26FN5O3 — CID 156906846

IUPACN-(3,4-dihydro-1H-isochromen-7-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc2c(c1)COCC2
InChIInChI=1S/C28H26FN5O3/c29-23-5-1-3-19(13-23)8-11-32-27(35)26(21-4-2-10-30-15-21)34(28(36)25-16-31-18-33-25)24-7-6-20-9-12-37-17-22(20)14-24/h1-7,10,13-16,18,26H,8-9,11-12,17H2,(H,31,33)(H,32,35)
InChIKeyVIMJOOQZTDEIGI-UHFFFAOYSA-N
MW499.55 g/mol
LogP3.76
Rot. Bonds8

About N-(3,4-dihydro-1H-isochromen-7-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide

N-(3,4-dihydro-1H-isochromen-7-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide (PubChem CID 156906846) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-7-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-7-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
PubChem CID156906846
Molecular FormulaC28H26FN5O3
Molecular Weight499.55 g/mol
Exact Mass499.20
IUPAC NameN-(3,4-dihydro-1H-isochromen-7-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc2c(c1)COCC2
InChIInChI=1S/C28H26FN5O3/c29-23-5-1-3-19(13-23)8-11-32-27(35)26(21-4-2-10-30-15-21)34(28(36)25-16-31-18-33-25)24-7-6-20-9-12-37-17-22(20)14-24/h1-7,10,13-16,18,26H,8-9,11-12,17H2,(H,31,33)(H,32,35)
InChIKeyVIMJOOQZTDEIGI-UHFFFAOYSA-N
XLogP3.76
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-7-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-7-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide (CID 156906846) is N-(3,4-dihydro-1H-isochromen-7-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-7-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-7-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide is O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cnc[nH]1)c1ccc2c(c1)COCC2.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-7-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide?
The InChIKey is VIMJOOQZTDEIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3/c29-23-5-1-3-19(13-23)8-11-32-27(35)26(21-4-2-10-30-15-21)34(28(36)25-16-31-18-33-25)24-7-6-20-9-12-37-17-22(20)14-24/h1-7,10,13-16,18,26H,8-9,11-12,17H2,(H,31,33)(H,32,35).
What are the key properties of N-(3,4-dihydro-1H-isochromen-7-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide?
N-(3,4-dihydro-1H-isochromen-7-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide has a molecular weight of 499.55 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-7-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 156906846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).