(2S)-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide

C27H30FN3O3 — CID 155379333

IUPAC(2S)-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)[C@@H]4CNCCO4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C27H30FN3O3/c1-16-19(18-12-23(28)22(14-29)25(13-18)33-3)6-4-7-20(16)21-8-5-9-24(17(21)2)31-27(32)26-15-30-10-11-34-26/h4-9,12-13,26,30H,10-11,14-15,29H2,1-3H3,(H,31,32)/t26-/m0/s1
InChIKeyGLBOTGRNPJHRSV-SANMLTNESA-N
MW463.55 g/mol
LogP4.17
Rot. Bonds6

About (2S)-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide

(2S)-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide (PubChem CID 155379333) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is (2S)-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide
PubChem CID155379333
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name(2S)-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)[C@@H]4CNCCO4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C27H30FN3O3/c1-16-19(18-12-23(28)22(14-29)25(13-18)33-3)6-4-7-20(16)21-8-5-9-24(17(21)2)31-27(32)26-15-30-10-11-34-26/h4-9,12-13,26,30H,10-11,14-15,29H2,1-3H3,(H,31,32)/t26-/m0/s1
InChIKeyGLBOTGRNPJHRSV-SANMLTNESA-N
XLogP4.17
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide?
The IUPAC name of (2S)-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide (CID 155379333) is (2S)-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)[C@@H]4CNCCO4)c3C)c2C)cc(F)c1CN.
What is the InChIKey of (2S)-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide?
The InChIKey is GLBOTGRNPJHRSV-SANMLTNESA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-16-19(18-12-23(28)22(14-29)25(13-18)33-3)6-4-7-20(16)21-8-5-9-24(17(21)2)31-27(32)26-15-30-10-11-34-26/h4-9,12-13,26,30H,10-11,14-15,29H2,1-3H3,(H,31,32)/t26-/m0/s1.
What are the key properties of (2S)-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide?
(2S)-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide has a molecular weight of 463.55 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]morpholine-2-carboxamide is sourced from PubChem (CID 155379333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).