2-[2-(4-fluoro-3-methoxyphenyl)-4-[(2E,4Z)-5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]hepta-2,4,6-trien-2-yl]imidazol-1-yl]-N-propan-2-ylacetamide

C30H39FN4O3 — CID 90378746

IUPAC2-[2-(4-fluoro-3-methoxyphenyl)-4-[(2E,4Z)-5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]hepta-2,4,6-trien-2-yl]imidazol-1-yl]-N-propan-2-ylacetamide
SMILESC=C/C(=C\C=C(/C)c1cn(CC(=O)NC(C)C)c(-c2ccc(F)c(OC)c2)n1)CCN1C2CCC1COC2
InChIInChI=1S/C30H39FN4O3/c1-6-22(13-14-35-24-10-11-25(35)19-38-18-24)8-7-21(4)27-16-34(17-29(36)32-20(2)3)30(33-27)23-9-12-26(31)28(15-23)37-5/h6-9,12,15-16,20,24-25H,1,10-11,13-14,17-19H2,2-5H3,(H,32,36)/b21-7+,22-8+
InChIKeyZFENBVVVCFFHOJ-KVJLFNRQSA-N
MW522.67 g/mol
LogP4.99
Rot. Bonds11

About 2-[2-(4-fluoro-3-methoxyphenyl)-4-[(2E,4Z)-5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]hepta-2,4,6-trien-2-yl]imidazol-1-yl]-N-propan-2-ylacetamide

2-[2-(4-fluoro-3-methoxyphenyl)-4-[(2E,4Z)-5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]hepta-2,4,6-trien-2-yl]imidazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 90378746) has the molecular formula C30H39FN4O3 and a molecular weight of 522.67 g/mol. Its IUPAC name is 2-[2-(4-fluoro-3-methoxyphenyl)-4-[(2E,4Z)-5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]hepta-2,4,6-trien-2-yl]imidazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-(4-fluoro-3-methoxyphenyl)-4-[(2E,4Z)-5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]hepta-2,4,6-trien-2-yl]imidazol-1-yl]-N-propan-2-ylacetamide
PubChem CID90378746
Molecular FormulaC30H39FN4O3
Molecular Weight522.67 g/mol
Exact Mass522.30
IUPAC Name2-[2-(4-fluoro-3-methoxyphenyl)-4-[(2E,4Z)-5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]hepta-2,4,6-trien-2-yl]imidazol-1-yl]-N-propan-2-ylacetamide
SMILESC=C/C(=C\C=C(/C)c1cn(CC(=O)NC(C)C)c(-c2ccc(F)c(OC)c2)n1)CCN1C2CCC1COC2
InChIInChI=1S/C30H39FN4O3/c1-6-22(13-14-35-24-10-11-25(35)19-38-18-24)8-7-21(4)27-16-34(17-29(36)32-20(2)3)30(33-27)23-9-12-26(31)28(15-23)37-5/h6-9,12,15-16,20,24-25H,1,10-11,13-14,17-19H2,2-5H3,(H,32,36)/b21-7+,22-8+
InChIKeyZFENBVVVCFFHOJ-KVJLFNRQSA-N
XLogP4.99
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(4-fluoro-3-methoxyphenyl)-4-[(2E,4Z)-5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]hepta-2,4,6-trien-2-yl]imidazol-1-yl]-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-3-methoxyphenyl)-4-[(2E,4Z)-5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]hepta-2,4,6-trien-2-yl]imidazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-(4-fluoro-3-methoxyphenyl)-4-[(2E,4Z)-5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]hepta-2,4,6-trien-2-yl]imidazol-1-yl]-N-propan-2-ylacetamide (CID 90378746) is 2-[2-(4-fluoro-3-methoxyphenyl)-4-[(2E,4Z)-5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]hepta-2,4,6-trien-2-yl]imidazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-(4-fluoro-3-methoxyphenyl)-4-[(2E,4Z)-5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]hepta-2,4,6-trien-2-yl]imidazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-(4-fluoro-3-methoxyphenyl)-4-[(2E,4Z)-5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]hepta-2,4,6-trien-2-yl]imidazol-1-yl]-N-propan-2-ylacetamide is C=C/C(=C\C=C(/C)c1cn(CC(=O)NC(C)C)c(-c2ccc(F)c(OC)c2)n1)CCN1C2CCC1COC2.
What is the InChIKey of 2-[2-(4-fluoro-3-methoxyphenyl)-4-[(2E,4Z)-5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]hepta-2,4,6-trien-2-yl]imidazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is ZFENBVVVCFFHOJ-KVJLFNRQSA-N. The full InChI is InChI=1S/C30H39FN4O3/c1-6-22(13-14-35-24-10-11-25(35)19-38-18-24)8-7-21(4)27-16-34(17-29(36)32-20(2)3)30(33-27)23-9-12-26(31)28(15-23)37-5/h6-9,12,15-16,20,24-25H,1,10-11,13-14,17-19H2,2-5H3,(H,32,36)/b21-7+,22-8+.
What are the key properties of 2-[2-(4-fluoro-3-methoxyphenyl)-4-[(2E,4Z)-5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]hepta-2,4,6-trien-2-yl]imidazol-1-yl]-N-propan-2-ylacetamide?
2-[2-(4-fluoro-3-methoxyphenyl)-4-[(2E,4Z)-5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]hepta-2,4,6-trien-2-yl]imidazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 522.67 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoro-3-methoxyphenyl)-4-[(2E,4Z)-5-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)ethyl]hepta-2,4,6-trien-2-yl]imidazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 90378746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).