[7-(2-fluoro-6-methyl-3-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate

C18H19FN2O3 — CID 175253227

IUPAC[7-(2-fluoro-6-methyl-3-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
SMILESCc1ccc(-c2ccc3c(c2)OCC(C)(C)C3OC(N)=O)c(F)n1
InChIInChI=1S/C18H19FN2O3/c1-10-4-6-12(16(19)21-10)11-5-7-13-14(8-11)23-9-18(2,3)15(13)24-17(20)22/h4-8,15H,9H2,1-3H3,(H2,20,22)
InChIKeySIMWXIMBKNNGPG-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.75
Rot. Bonds2

About [7-(2-fluoro-6-methyl-3-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate

[7-(2-fluoro-6-methyl-3-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate (PubChem CID 175253227) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is [7-(2-fluoro-6-methyl-3-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate.

Molecular Properties

Compound Name[7-(2-fluoro-6-methyl-3-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
PubChem CID175253227
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name[7-(2-fluoro-6-methyl-3-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
SMILESCc1ccc(-c2ccc3c(c2)OCC(C)(C)C3OC(N)=O)c(F)n1
InChIInChI=1S/C18H19FN2O3/c1-10-4-6-12(16(19)21-10)11-5-7-13-14(8-11)23-9-18(2,3)15(13)24-17(20)22/h4-8,15H,9H2,1-3H3,(H2,20,22)
InChIKeySIMWXIMBKNNGPG-UHFFFAOYSA-N
XLogP3.75
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(2-fluoro-6-methyl-3-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The IUPAC name of [7-(2-fluoro-6-methyl-3-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate (CID 175253227) is [7-(2-fluoro-6-methyl-3-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate.
What is the SMILES notation for [7-(2-fluoro-6-methyl-3-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The canonical SMILES for [7-(2-fluoro-6-methyl-3-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate is Cc1ccc(-c2ccc3c(c2)OCC(C)(C)C3OC(N)=O)c(F)n1.
What is the InChIKey of [7-(2-fluoro-6-methyl-3-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
The InChIKey is SIMWXIMBKNNGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-10-4-6-12(16(19)21-10)11-5-7-13-14(8-11)23-9-18(2,3)15(13)24-17(20)22/h4-8,15H,9H2,1-3H3,(H2,20,22).
What are the key properties of [7-(2-fluoro-6-methyl-3-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate?
[7-(2-fluoro-6-methyl-3-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate has a molecular weight of 330.36 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-fluoro-6-methyl-3-pyridinyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate is sourced from PubChem (CID 175253227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).