(2-fluoro-6-methoxyphenyl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone

C22H21FN2O3 — CID 134705147

IUPAC(2-fluoro-6-methoxyphenyl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCOc1cccc(F)c1C(=O)N1C[C@@H](Cc2ccc3ccccc3n2)[C@H](O)C1
InChIInChI=1S/C22H21FN2O3/c1-28-20-8-4-6-17(23)21(20)22(27)25-12-15(19(26)13-25)11-16-10-9-14-5-2-3-7-18(14)24-16/h2-10,15,19,26H,11-13H2,1H3/t15-,19-/m1/s1
InChIKeyPFSJXNWSBVPMMW-DNVCBOLYSA-N
MW380.42 g/mol
LogP3.06
Rot. Bonds4

About (2-fluoro-6-methoxyphenyl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone

(2-fluoro-6-methoxyphenyl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 134705147) has the molecular formula C22H21FN2O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is (2-fluoro-6-methoxyphenyl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-6-methoxyphenyl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID134705147
Molecular FormulaC22H21FN2O3
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name(2-fluoro-6-methoxyphenyl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCOc1cccc(F)c1C(=O)N1C[C@@H](Cc2ccc3ccccc3n2)[C@H](O)C1
InChIInChI=1S/C22H21FN2O3/c1-28-20-8-4-6-17(23)21(20)22(27)25-12-15(19(26)13-25)11-16-10-9-14-5-2-3-7-18(14)24-16/h2-10,15,19,26H,11-13H2,1H3/t15-,19-/m1/s1
InChIKeyPFSJXNWSBVPMMW-DNVCBOLYSA-N
XLogP3.06
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-6-methoxyphenyl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-fluoro-6-methoxyphenyl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone (CID 134705147) is (2-fluoro-6-methoxyphenyl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-fluoro-6-methoxyphenyl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-fluoro-6-methoxyphenyl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone is COc1cccc(F)c1C(=O)N1C[C@@H](Cc2ccc3ccccc3n2)[C@H](O)C1.
What is the InChIKey of (2-fluoro-6-methoxyphenyl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is PFSJXNWSBVPMMW-DNVCBOLYSA-N. The full InChI is InChI=1S/C22H21FN2O3/c1-28-20-8-4-6-17(23)21(20)22(27)25-12-15(19(26)13-25)11-16-10-9-14-5-2-3-7-18(14)24-16/h2-10,15,19,26H,11-13H2,1H3/t15-,19-/m1/s1.
What are the key properties of (2-fluoro-6-methoxyphenyl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone?
(2-fluoro-6-methoxyphenyl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 380.42 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-6-methoxyphenyl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 134705147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).