5-imino-6-(1H-indazol-4-yl)-8-[3-(1,3-oxazol-2-ylmethoxy)phenyl]-3,6-dihydroquinazolin-4-one

C25H18N6O3 — CID 169491319

IUPAC5-imino-6-(1H-indazol-4-yl)-8-[3-(1,3-oxazol-2-ylmethoxy)phenyl]-3,6-dihydroquinazolin-4-one
SMILES[H]/N=C1\c2c(nc[nH]c2=O)C(c2cccc(OCc3ncco3)c2)=CC1c1cccc2[nH]ncc12
InChIInChI=1S/C25H18N6O3/c26-23-18(16-5-2-6-20-19(16)11-30-31-20)10-17(24-22(23)25(32)29-13-28-24)14-3-1-4-15(9-14)34-12-21-27-7-8-33-21/h1-11,13,18,26H,12H2,(H,30,31)(H,28,29,32)/b26-23-
InChIKeyMIAOOHBLZKVRKP-RWEWTDSWSA-N
MW450.46 g/mol
LogP3.81
Rot. Bonds5

About 5-imino-6-(1H-indazol-4-yl)-8-[3-(1,3-oxazol-2-ylmethoxy)phenyl]-3,6-dihydroquinazolin-4-one

5-imino-6-(1H-indazol-4-yl)-8-[3-(1,3-oxazol-2-ylmethoxy)phenyl]-3,6-dihydroquinazolin-4-one (PubChem CID 169491319) has the molecular formula C25H18N6O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 5-imino-6-(1H-indazol-4-yl)-8-[3-(1,3-oxazol-2-ylmethoxy)phenyl]-3,6-dihydroquinazolin-4-one.

Molecular Properties

Compound Name5-imino-6-(1H-indazol-4-yl)-8-[3-(1,3-oxazol-2-ylmethoxy)phenyl]-3,6-dihydroquinazolin-4-one
PubChem CID169491319
Molecular FormulaC25H18N6O3
Molecular Weight450.46 g/mol
Exact Mass450.14
IUPAC Name5-imino-6-(1H-indazol-4-yl)-8-[3-(1,3-oxazol-2-ylmethoxy)phenyl]-3,6-dihydroquinazolin-4-one
SMILES[H]/N=C1\c2c(nc[nH]c2=O)C(c2cccc(OCc3ncco3)c2)=CC1c1cccc2[nH]ncc12
InChIInChI=1S/C25H18N6O3/c26-23-18(16-5-2-6-20-19(16)11-30-31-20)10-17(24-22(23)25(32)29-13-28-24)14-3-1-4-15(9-14)34-12-21-27-7-8-33-21/h1-11,13,18,26H,12H2,(H,30,31)(H,28,29,32)/b26-23-
InChIKeyMIAOOHBLZKVRKP-RWEWTDSWSA-N
XLogP3.81
TPSA133.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-imino-6-(1H-indazol-4-yl)-8-[3-(1,3-oxazol-2-ylmethoxy)phenyl]-3,6-dihydroquinazolin-4-one?
The IUPAC name of 5-imino-6-(1H-indazol-4-yl)-8-[3-(1,3-oxazol-2-ylmethoxy)phenyl]-3,6-dihydroquinazolin-4-one (CID 169491319) is 5-imino-6-(1H-indazol-4-yl)-8-[3-(1,3-oxazol-2-ylmethoxy)phenyl]-3,6-dihydroquinazolin-4-one.
What is the SMILES notation for 5-imino-6-(1H-indazol-4-yl)-8-[3-(1,3-oxazol-2-ylmethoxy)phenyl]-3,6-dihydroquinazolin-4-one?
The canonical SMILES for 5-imino-6-(1H-indazol-4-yl)-8-[3-(1,3-oxazol-2-ylmethoxy)phenyl]-3,6-dihydroquinazolin-4-one is [H]/N=C1\c2c(nc[nH]c2=O)C(c2cccc(OCc3ncco3)c2)=CC1c1cccc2[nH]ncc12.
What is the InChIKey of 5-imino-6-(1H-indazol-4-yl)-8-[3-(1,3-oxazol-2-ylmethoxy)phenyl]-3,6-dihydroquinazolin-4-one?
The InChIKey is MIAOOHBLZKVRKP-RWEWTDSWSA-N. The full InChI is InChI=1S/C25H18N6O3/c26-23-18(16-5-2-6-20-19(16)11-30-31-20)10-17(24-22(23)25(32)29-13-28-24)14-3-1-4-15(9-14)34-12-21-27-7-8-33-21/h1-11,13,18,26H,12H2,(H,30,31)(H,28,29,32)/b26-23-.
What are the key properties of 5-imino-6-(1H-indazol-4-yl)-8-[3-(1,3-oxazol-2-ylmethoxy)phenyl]-3,6-dihydroquinazolin-4-one?
5-imino-6-(1H-indazol-4-yl)-8-[3-(1,3-oxazol-2-ylmethoxy)phenyl]-3,6-dihydroquinazolin-4-one has a molecular weight of 450.46 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-6-(1H-indazol-4-yl)-8-[3-(1,3-oxazol-2-ylmethoxy)phenyl]-3,6-dihydroquinazolin-4-one is sourced from PubChem (CID 169491319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).