2-(1,3-benzoxazole-5-carbonyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C27H20N4O4 — CID 171706403

IUPAC2-(1,3-benzoxazole-5-carbonyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESO=C(Nc1cccc(-c2cnco2)c1)c1ccc2c(c1)CN(C(=O)c1ccc3ocnc3c1)CC2
InChIInChI=1S/C27H20N4O4/c32-26(30-22-3-1-2-18(11-22)25-13-28-15-34-25)19-5-4-17-8-9-31(14-21(17)10-19)27(33)20-6-7-24-23(12-20)29-16-35-24/h1-7,10-13,15-16H,8-9,14H2,(H,30,32)
InChIKeyQIIPKDYVSHQKAG-UHFFFAOYSA-N
MW464.48 g/mol
LogP4.93
Rot. Bonds4

About 2-(1,3-benzoxazole-5-carbonyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-(1,3-benzoxazole-5-carbonyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 171706403) has the molecular formula C27H20N4O4 and a molecular weight of 464.48 g/mol. Its IUPAC name is 2-(1,3-benzoxazole-5-carbonyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzoxazole-5-carbonyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID171706403
Molecular FormulaC27H20N4O4
Molecular Weight464.48 g/mol
Exact Mass464.15
IUPAC Name2-(1,3-benzoxazole-5-carbonyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESO=C(Nc1cccc(-c2cnco2)c1)c1ccc2c(c1)CN(C(=O)c1ccc3ocnc3c1)CC2
InChIInChI=1S/C27H20N4O4/c32-26(30-22-3-1-2-18(11-22)25-13-28-15-34-25)19-5-4-17-8-9-31(14-21(17)10-19)27(33)20-6-7-24-23(12-20)29-16-35-24/h1-7,10-13,15-16H,8-9,14H2,(H,30,32)
InChIKeyQIIPKDYVSHQKAG-UHFFFAOYSA-N
XLogP4.93
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazole-5-carbonyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-(1,3-benzoxazole-5-carbonyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 171706403) is 2-(1,3-benzoxazole-5-carbonyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-(1,3-benzoxazole-5-carbonyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-(1,3-benzoxazole-5-carbonyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is O=C(Nc1cccc(-c2cnco2)c1)c1ccc2c(c1)CN(C(=O)c1ccc3ocnc3c1)CC2.
What is the InChIKey of 2-(1,3-benzoxazole-5-carbonyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is QIIPKDYVSHQKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O4/c32-26(30-22-3-1-2-18(11-22)25-13-28-15-34-25)19-5-4-17-8-9-31(14-21(17)10-19)27(33)20-6-7-24-23(12-20)29-16-35-24/h1-7,10-13,15-16H,8-9,14H2,(H,30,32).
What are the key properties of 2-(1,3-benzoxazole-5-carbonyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-(1,3-benzoxazole-5-carbonyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 464.48 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazole-5-carbonyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 171706403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).