(2S,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate

C29H29FNO3- — CID 155818457

IUPAC(2S,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate
SMILESCOc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4N3)cc2)c1
InChIInChI=1S/C29H30FNO3/c1-17(29(32)33)28(21-8-9-21)22-10-7-20-11-14-26(31-27(20)15-22)19-5-3-18(4-6-19)24-16-23(34-2)12-13-25(24)30/h3-7,10,12-13,15-17,21,26,28,31H,8-9,11,14H2,1-2H3,(H,32,33)/p-1/t17-,26?,28-/m0/s1
InChIKeyMFAXDYLIDNLMDA-UCVVUYRJSA-M
MW458.55 g/mol
LogP5.48
Rot. Bonds7

About (2S,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate

(2S,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate (PubChem CID 155818457) has the molecular formula C29H29FNO3- and a molecular weight of 458.55 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate
PubChem CID155818457
Molecular FormulaC29H29FNO3-
Molecular Weight458.55 g/mol
Exact Mass458.21
IUPAC Name(2S,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate
SMILESCOc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4N3)cc2)c1
InChIInChI=1S/C29H30FNO3/c1-17(29(32)33)28(21-8-9-21)22-10-7-20-11-14-26(31-27(20)15-22)19-5-3-18(4-6-19)24-16-23(34-2)12-13-25(24)30/h3-7,10,12-13,15-17,21,26,28,31H,8-9,11,14H2,1-2H3,(H,32,33)/p-1/t17-,26?,28-/m0/s1
InChIKeyMFAXDYLIDNLMDA-UCVVUYRJSA-M
XLogP5.48
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate (CID 155818457) is (2S,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate is COc1ccc(F)c(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4N3)cc2)c1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate?
The InChIKey is MFAXDYLIDNLMDA-UCVVUYRJSA-M. The full InChI is InChI=1S/C29H30FNO3/c1-17(29(32)33)28(21-8-9-21)22-10-7-20-11-14-26(31-27(20)15-22)19-5-3-18(4-6-19)24-16-23(34-2)12-13-25(24)30/h3-7,10,12-13,15-17,21,26,28,31H,8-9,11,14H2,1-2H3,(H,32,33)/p-1/t17-,26?,28-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate?
(2S,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate has a molecular weight of 458.55 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate is sourced from PubChem (CID 155818457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).