[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-fluoro-3,3-dimethyl-7-(6-propan-2-yloxy-3-pyridinyl)-2,4-dihydrochromen-4-yl]carbamate

C27H34FN3O4 — CID 156740399

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-fluoro-3,3-dimethyl-7-(6-propan-2-yloxy-3-pyridinyl)-2,4-dihydrochromen-4-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-fluoro-3,3-dimethyl-7-(6-propan-2-yloxy-3-pyridinyl)-2,4-dihydrochromen-4-yl]carbamate (PubChem CID 156740399) has the molecular formula C27H34FN3O4 and a molecular weight of 483.58 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-fluoro-3,3-dimethyl-7-(6-propan-2-yloxy-3-pyridinyl)-2,4-dihydrochromen-4-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-fluoro-3,3-dimethyl-7-(6-propan-2-yloxy-3-pyridinyl)-2,4-dihydrochromen-4-yl]carbamate
• PubChem CID: 156740399
• Molecular Formula: C27H34FN3O4
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.25
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-fluoro-3,3-dimethyl-7-(6-propan-2-yloxy-3-pyridinyl)-2,4-dihydrochromen-4-yl]carbamate
• SMILES: CC(C)Oc1ccc(-c2cc3c(cc2F)C(NC(=O)O[C@H]2CN4CCC2CC4)C(C)(C)CO3)cn1
• InChI: InChI=1S/C27H34FN3O4/c1-16(2)34-24-6-5-18(13-29-24)19-12-22-20(11-21(19)28)25(27(3,4)15-33-22)30-26(32)35-23-14-31-9-7-17(23)8-10-31/h5-6,11-13,16-17,23,25H,7-10,14-15H2,1-4H3,(H,30,32)/t23-,25?/m0/s1
• InChIKey: GHDPKSXUHZESLY-LFQPHHBNSA-N
• XLogP: 4.95
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-fluoro-3,3-dimethyl-7-(6-propan-2-yloxy-3-pyridinyl)-2,4-dihydrochromen-4-yl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-fluoro-3,3-dimethyl-7-(6-propan-2-yloxy-3-pyridinyl)-2,4-dihydrochromen-4-yl]carbamate (CID 156740399) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-fluoro-3,3-dimethyl-7-(6-propan-2-yloxy-3-pyridinyl)-2,4-dihydrochromen-4-yl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-fluoro-3,3-dimethyl-7-(6-propan-2-yloxy-3-pyridinyl)-2,4-dihydrochromen-4-yl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-fluoro-3,3-dimethyl-7-(6-propan-2-yloxy-3-pyridinyl)-2,4-dihydrochromen-4-yl]carbamate is CC(C)Oc1ccc(-c2cc3c(cc2F)C(NC(=O)O[C@H]2CN4CCC2CC4)C(C)(C)CO3)cn1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-fluoro-3,3-dimethyl-7-(6-propan-2-yloxy-3-pyridinyl)-2,4-dihydrochromen-4-yl]carbamate?

The InChIKey is GHDPKSXUHZESLY-LFQPHHBNSA-N. The full InChI is InChI=1S/C27H34FN3O4/c1-16(2)34-24-6-5-18(13-29-24)19-12-22-20(11-21(19)28)25(27(3,4)15-33-22)30-26(32)35-23-14-31-9-7-17(23)8-10-31/h5-6,11-13,16-17,23,25H,7-10,14-15H2,1-4H3,(H,30,32)/t23-,25?/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-fluoro-3,3-dimethyl-7-(6-propan-2-yloxy-3-pyridinyl)-2,4-dihydrochromen-4-yl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-fluoro-3,3-dimethyl-7-(6-propan-2-yloxy-3-pyridinyl)-2,4-dihydrochromen-4-yl]carbamate has a molecular weight of 483.58 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-fluoro-3,3-dimethyl-7-(6-propan-2-yloxy-3-pyridinyl)-2,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 156740399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).