(3S,4R)-4-[2-[3-(azetidin-1-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-4-cyclopropyl-3-methylbutan-2-one

C33H37FN2O2 — CID 130288655

IUPAC(3S,4R)-4-[2-[3-(azetidin-1-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-4-cyclopropyl-3-methylbutan-2-one
SMILESCC(=O)[C@@H](C)[C@H](c1ccc2c(c1)OC(c1ccc(-c3cc(C)ncc3F)c(CN3CCC3)c1)CC2)C1CC1
InChIInChI=1S/C33H37FN2O2/c1-20-15-29(30(34)18-35-20)28-11-9-25(16-27(28)19-36-13-4-14-36)31-12-10-23-5-8-26(17-32(23)38-31)33(24-6-7-24)21(2)22(3)37/h5,8-9,11,15-18,21,24,31,33H,4,6-7,10,12-14,19H2,1-3H3/t21-,31?,33+/m1/s1
InChIKeyKXCSZLLYRXRIJZ-BMJMYQBASA-N
MW512.67 g/mol
LogP7.19
Rot. Bonds8

About (3S,4R)-4-[2-[3-(azetidin-1-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-4-cyclopropyl-3-methylbutan-2-one

(3S,4R)-4-[2-[3-(azetidin-1-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-4-cyclopropyl-3-methylbutan-2-one (PubChem CID 130288655) has the molecular formula C33H37FN2O2 and a molecular weight of 512.67 g/mol. Its IUPAC name is (3S,4R)-4-[2-[3-(azetidin-1-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-4-cyclopropyl-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-[2-[3-(azetidin-1-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-4-cyclopropyl-3-methylbutan-2-one
PubChem CID130288655
Molecular FormulaC33H37FN2O2
Molecular Weight512.67 g/mol
Exact Mass512.28
IUPAC Name(3S,4R)-4-[2-[3-(azetidin-1-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-4-cyclopropyl-3-methylbutan-2-one
SMILESCC(=O)[C@@H](C)[C@H](c1ccc2c(c1)OC(c1ccc(-c3cc(C)ncc3F)c(CN3CCC3)c1)CC2)C1CC1
InChIInChI=1S/C33H37FN2O2/c1-20-15-29(30(34)18-35-20)28-11-9-25(16-27(28)19-36-13-4-14-36)31-12-10-23-5-8-26(17-32(23)38-31)33(24-6-7-24)21(2)22(3)37/h5,8-9,11,15-18,21,24,31,33H,4,6-7,10,12-14,19H2,1-3H3/t21-,31?,33+/m1/s1
InChIKeyKXCSZLLYRXRIJZ-BMJMYQBASA-N
XLogP7.19
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-4-[2-[3-(azetidin-1-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-4-cyclopropyl-3-methylbutan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[2-[3-(azetidin-1-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-4-cyclopropyl-3-methylbutan-2-one?
The IUPAC name of (3S,4R)-4-[2-[3-(azetidin-1-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-4-cyclopropyl-3-methylbutan-2-one (CID 130288655) is (3S,4R)-4-[2-[3-(azetidin-1-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-4-cyclopropyl-3-methylbutan-2-one.
What is the SMILES notation for (3S,4R)-4-[2-[3-(azetidin-1-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-4-cyclopropyl-3-methylbutan-2-one?
The canonical SMILES for (3S,4R)-4-[2-[3-(azetidin-1-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-4-cyclopropyl-3-methylbutan-2-one is CC(=O)[C@@H](C)[C@H](c1ccc2c(c1)OC(c1ccc(-c3cc(C)ncc3F)c(CN3CCC3)c1)CC2)C1CC1.
What is the InChIKey of (3S,4R)-4-[2-[3-(azetidin-1-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-4-cyclopropyl-3-methylbutan-2-one?
The InChIKey is KXCSZLLYRXRIJZ-BMJMYQBASA-N. The full InChI is InChI=1S/C33H37FN2O2/c1-20-15-29(30(34)18-35-20)28-11-9-25(16-27(28)19-36-13-4-14-36)31-12-10-23-5-8-26(17-32(23)38-31)33(24-6-7-24)21(2)22(3)37/h5,8-9,11,15-18,21,24,31,33H,4,6-7,10,12-14,19H2,1-3H3/t21-,31?,33+/m1/s1.
What are the key properties of (3S,4R)-4-[2-[3-(azetidin-1-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-4-cyclopropyl-3-methylbutan-2-one?
(3S,4R)-4-[2-[3-(azetidin-1-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-4-cyclopropyl-3-methylbutan-2-one has a molecular weight of 512.67 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[2-[3-(azetidin-1-ylmethyl)-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-4-cyclopropyl-3-methylbutan-2-one is sourced from PubChem (CID 130288655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).