N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide

C29H37FN4O3 — CID 156906023

IUPACN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@@H](C(C)C)CC[C@H]2c2cccc(F)c2)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C29H37FN4O3/c1-17(2)25-10-11-26(21-6-5-7-24(30)15-21)34(25)27(35)16-31-28(36)22-9-8-20(18(3)12-22)14-23-13-19(4)32-33-29(23)37/h5-9,12,15,17,19,23,25-26,32H,10-11,13-14,16H2,1-4H3,(H,31,36)(H,33,37)/t19?,23?,25-,26+/m1/s1
InChIKeyVMFXTWWFGFJSCS-PUQFJXOTSA-N
MW508.64 g/mol
LogP3.82
Rot. Bonds7

About N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide

N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906023) has the molecular formula C29H37FN4O3 and a molecular weight of 508.64 g/mol. Its IUPAC name is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906023
Molecular FormulaC29H37FN4O3
Molecular Weight508.64 g/mol
Exact Mass508.28
IUPAC NameN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCc1cc(C(=O)NCC(=O)N2[C@@H](C(C)C)CC[C@H]2c2cccc(F)c2)ccc1CC1CC(C)NNC1=O
InChIInChI=1S/C29H37FN4O3/c1-17(2)25-10-11-26(21-6-5-7-24(30)15-21)34(25)27(35)16-31-28(36)22-9-8-20(18(3)12-22)14-23-13-19(4)32-33-29(23)37/h5-9,12,15,17,19,23,25-26,32H,10-11,13-14,16H2,1-4H3,(H,31,36)(H,33,37)/t19?,23?,25-,26+/m1/s1
InChIKeyVMFXTWWFGFJSCS-PUQFJXOTSA-N
XLogP3.82
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The IUPAC name of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (CID 156906023) is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide.
What is the SMILES notation for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The canonical SMILES for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is Cc1cc(C(=O)NCC(=O)N2[C@@H](C(C)C)CC[C@H]2c2cccc(F)c2)ccc1CC1CC(C)NNC1=O.
What is the InChIKey of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is VMFXTWWFGFJSCS-PUQFJXOTSA-N. The full InChI is InChI=1S/C29H37FN4O3/c1-17(2)25-10-11-26(21-6-5-7-24(30)15-21)34(25)27(35)16-31-28(36)22-9-8-20(18(3)12-22)14-23-13-19(4)32-33-29(23)37/h5-9,12,15,17,19,23,25-26,32H,10-11,13-14,16H2,1-4H3,(H,31,36)(H,33,37)/t19?,23?,25-,26+/m1/s1.
What are the key properties of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide has a molecular weight of 508.64 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).