2-[7-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole

C33H29FN4O3 — CID 160947129

IUPAC2-[7-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole
SMILES[C-]#[N+]c1ccc(COc2cccc(-c3ccc4c(c3)OCCC4c3nc4ccc(C)cc4n3CCOC)n2)c(F)c1
InChIInChI=1S/C33H29FN4O3/c1-21-7-12-29-30(17-21)38(14-16-39-3)33(37-29)26-13-15-40-31-18-22(9-11-25(26)31)28-5-4-6-32(36-28)41-20-23-8-10-24(35-2)19-27(23)34/h4-12,17-19,26H,13-16,20H2,1,3H3
InChIKeyXMMWCFJRFMXZHE-UHFFFAOYSA-N
MW548.62 g/mol
LogP7.24
Rot. Bonds8

About 2-[7-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole

2-[7-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole (PubChem CID 160947129) has the molecular formula C33H29FN4O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-[7-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole.

Molecular Properties

Compound Name2-[7-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole
PubChem CID160947129
Molecular FormulaC33H29FN4O3
Molecular Weight548.62 g/mol
Exact Mass548.22
IUPAC Name2-[7-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole
SMILES[C-]#[N+]c1ccc(COc2cccc(-c3ccc4c(c3)OCCC4c3nc4ccc(C)cc4n3CCOC)n2)c(F)c1
InChIInChI=1S/C33H29FN4O3/c1-21-7-12-29-30(17-21)38(14-16-39-3)33(37-29)26-13-15-40-31-18-22(9-11-25(26)31)28-5-4-6-32(36-28)41-20-23-8-10-24(35-2)19-27(23)34/h4-12,17-19,26H,13-16,20H2,1,3H3
InChIKeyXMMWCFJRFMXZHE-UHFFFAOYSA-N
XLogP7.24
TPSA62.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole?
The IUPAC name of 2-[7-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole (CID 160947129) is 2-[7-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole.
What is the SMILES notation for 2-[7-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole?
The canonical SMILES for 2-[7-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole is [C-]#[N+]c1ccc(COc2cccc(-c3ccc4c(c3)OCCC4c3nc4ccc(C)cc4n3CCOC)n2)c(F)c1.
What is the InChIKey of 2-[7-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole?
The InChIKey is XMMWCFJRFMXZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O3/c1-21-7-12-29-30(17-21)38(14-16-39-3)33(37-29)26-13-15-40-31-18-22(9-11-25(26)31)28-5-4-6-32(36-28)41-20-23-8-10-24(35-2)19-27(23)34/h4-12,17-19,26H,13-16,20H2,1,3H3.
What are the key properties of 2-[7-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole?
2-[7-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole has a molecular weight of 548.62 g/mol, XLogP of 7.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]-1-(2-methoxyethyl)-6-methylbenzimidazole is sourced from PubChem (CID 160947129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).