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

C29H33FN4O4 — CID 155379121

IUPACN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)C4CN(CC(N)=O)CCO4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C29H33FN4O4/c1-17-20(19-12-24(30)23(14-31)26(13-19)37-3)6-4-7-21(17)22-8-5-9-25(18(22)2)33-29(36)27-15-34(10-11-38-27)16-28(32)35/h4-9,12-13,27H,10-11,14-16,31H2,1-3H3,(H2,32,35)(H,33,36)
InChIKeyCSPCOANNUVXZMR-UHFFFAOYSA-N
MW520.61 g/mol
LogP3.37
Rot. Bonds8

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

N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide (PubChem CID 155379121) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide
PubChem CID155379121
Molecular FormulaC29H33FN4O4
Molecular Weight520.61 g/mol
Exact Mass520.25
IUPAC NameN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)C4CN(CC(N)=O)CCO4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C29H33FN4O4/c1-17-20(19-12-24(30)23(14-31)26(13-19)37-3)6-4-7-21(17)22-8-5-9-25(18(22)2)33-29(36)27-15-34(10-11-38-27)16-28(32)35/h4-9,12-13,27H,10-11,14-16,31H2,1-3H3,(H2,32,35)(H,33,36)
InChIKeyCSPCOANNUVXZMR-UHFFFAOYSA-N
XLogP3.37
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide?
The IUPAC name of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide (CID 155379121) is N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide.
What is the SMILES notation for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide?
The canonical SMILES for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)C4CN(CC(N)=O)CCO4)c3C)c2C)cc(F)c1CN.
What is the InChIKey of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide?
The InChIKey is CSPCOANNUVXZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O4/c1-17-20(19-12-24(30)23(14-31)26(13-19)37-3)6-4-7-21(17)22-8-5-9-25(18(22)2)33-29(36)27-15-34(10-11-38-27)16-28(32)35/h4-9,12-13,27H,10-11,14-16,31H2,1-3H3,(H2,32,35)(H,33,36).
What are the key properties of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide?
N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-4-(2-amino-2-oxoethyl)morpholine-2-carboxamide is sourced from PubChem (CID 155379121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).