5-fluoro-6-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-3-methyl-1,3-benzoxazol-2-one

C28H25FN6O3 — CID 134822702

IUPAC5-fluoro-6-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-3-methyl-1,3-benzoxazol-2-one
SMILES[C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCCN(C)C3)c3cncn3c2-c2cc3oc(=O)n(C)c3cc2F)cc1
InChIInChI=1S/C28H25FN6O3/c1-30-19-8-6-18(7-9-19)25-26(20-11-24-22(12-21(20)29)34(3)28(36)38-24)35-16-31-13-23(35)27(32-25)37-15-17-5-4-10-33(2)14-17/h6-9,11-13,16-17H,4-5,10,14-15H2,2-3H3/t17-/m1/s1
InChIKeyRXMUCTDMUVXGCP-QGZVFWFLSA-N
MW512.55 g/mol
LogP4.92
Rot. Bonds5

About 5-fluoro-6-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-3-methyl-1,3-benzoxazol-2-one

5-fluoro-6-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 134822702) has the molecular formula C28H25FN6O3 and a molecular weight of 512.55 g/mol. Its IUPAC name is 5-fluoro-6-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-fluoro-6-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID134822702
Molecular FormulaC28H25FN6O3
Molecular Weight512.55 g/mol
Exact Mass512.20
IUPAC Name5-fluoro-6-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-3-methyl-1,3-benzoxazol-2-one
SMILES[C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCCN(C)C3)c3cncn3c2-c2cc3oc(=O)n(C)c3cc2F)cc1
InChIInChI=1S/C28H25FN6O3/c1-30-19-8-6-18(7-9-19)25-26(20-11-24-22(12-21(20)29)34(3)28(36)38-24)35-16-31-13-23(35)27(32-25)37-15-17-5-4-10-33(2)14-17/h6-9,11-13,16-17H,4-5,10,14-15H2,2-3H3/t17-/m1/s1
InChIKeyRXMUCTDMUVXGCP-QGZVFWFLSA-N
XLogP4.92
TPSA82.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-fluoro-6-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-3-methyl-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-fluoro-6-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-3-methyl-1,3-benzoxazol-2-one (CID 134822702) is 5-fluoro-6-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-fluoro-6-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-fluoro-6-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-3-methyl-1,3-benzoxazol-2-one is [C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCCN(C)C3)c3cncn3c2-c2cc3oc(=O)n(C)c3cc2F)cc1.
What is the InChIKey of 5-fluoro-6-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is RXMUCTDMUVXGCP-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H25FN6O3/c1-30-19-8-6-18(7-9-19)25-26(20-11-24-22(12-21(20)29)34(3)28(36)38-24)35-16-31-13-23(35)27(32-25)37-15-17-5-4-10-33(2)14-17/h6-9,11-13,16-17H,4-5,10,14-15H2,2-3H3/t17-/m1/s1.
What are the key properties of 5-fluoro-6-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-3-methyl-1,3-benzoxazol-2-one?
5-fluoro-6-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 512.55 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 134822702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).