7-azabicyclo[2.2.1]heptane;(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-ethyl-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C36H43FN2O3 — CID 158776589

IUPAC7-azabicyclo[2.2.1]heptane;(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-ethyl-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESC1CC2CCC1N2.CCc1cc([C@@H]2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(C)ncc1F
InChIInChI=1S/C30H32FNO3.C6H11N/c1-4-19-14-22(9-11-24(19)25-13-17(2)32-16-26(25)31)27-12-10-20-5-8-23(15-28(20)35-27)29(21-6-7-21)18(3)30(33)34;1-2-6-4-3-5(1)7-6/h5,8-9,11,13-16,18,21,27,29H,4,6-7,10,12H2,1-3H3,(H,33,34);5-7H,1-4H2/t18-,27-,29-;/m0./s1
InChIKeyIQNWCIWMPBNTPK-VWNWVLJQSA-N
MW570.75 g/mol
LogP7.94
Rot. Bonds7

About 7-azabicyclo[2.2.1]heptane;(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-ethyl-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

7-azabicyclo[2.2.1]heptane;(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-ethyl-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 158776589) has the molecular formula C36H43FN2O3 and a molecular weight of 570.75 g/mol. Its IUPAC name is 7-azabicyclo[2.2.1]heptane;(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-ethyl-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name7-azabicyclo[2.2.1]heptane;(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-ethyl-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID158776589
Molecular FormulaC36H43FN2O3
Molecular Weight570.75 g/mol
Exact Mass570.33
IUPAC Name7-azabicyclo[2.2.1]heptane;(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-ethyl-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESC1CC2CCC1N2.CCc1cc([C@@H]2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(C)ncc1F
InChIInChI=1S/C30H32FNO3.C6H11N/c1-4-19-14-22(9-11-24(19)25-13-17(2)32-16-26(25)31)27-12-10-20-5-8-23(15-28(20)35-27)29(21-6-7-21)18(3)30(33)34;1-2-6-4-3-5(1)7-6/h5,8-9,11,13-16,18,21,27,29H,4,6-7,10,12H2,1-3H3,(H,33,34);5-7H,1-4H2/t18-,27-,29-;/m0./s1
InChIKeyIQNWCIWMPBNTPK-VWNWVLJQSA-N
XLogP7.94
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.75
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-azabicyclo[2.2.1]heptane;(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-ethyl-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-azabicyclo[2.2.1]heptane;(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-ethyl-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of 7-azabicyclo[2.2.1]heptane;(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-ethyl-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 158776589) is 7-azabicyclo[2.2.1]heptane;(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-ethyl-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for 7-azabicyclo[2.2.1]heptane;(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-ethyl-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for 7-azabicyclo[2.2.1]heptane;(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-ethyl-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is C1CC2CCC1N2.CCc1cc([C@@H]2CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)cc3O2)ccc1-c1cc(C)ncc1F.
What is the InChIKey of 7-azabicyclo[2.2.1]heptane;(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-ethyl-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is IQNWCIWMPBNTPK-VWNWVLJQSA-N. The full InChI is InChI=1S/C30H32FNO3.C6H11N/c1-4-19-14-22(9-11-24(19)25-13-17(2)32-16-26(25)31)27-12-10-20-5-8-23(15-28(20)35-27)29(21-6-7-21)18(3)30(33)34;1-2-6-4-3-5(1)7-6/h5,8-9,11,13-16,18,21,27,29H,4,6-7,10,12H2,1-3H3,(H,33,34);5-7H,1-4H2/t18-,27-,29-;/m0./s1.
What are the key properties of 7-azabicyclo[2.2.1]heptane;(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-ethyl-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
7-azabicyclo[2.2.1]heptane;(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-ethyl-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 570.75 g/mol, XLogP of 7.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-azabicyclo[2.2.1]heptane;(2S,3R)-3-cyclopropyl-3-[(2S)-2-[3-ethyl-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 158776589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).