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

C30H39FN4O4 — CID 156906057

IUPACN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCOC(C)(C)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)CNC(=O)c1ccc(CC2CC(C)NNC2=O)c(C)c1
InChIInChI=1S/C30H39FN4O4/c1-18-13-22(10-9-20(18)15-23-14-19(2)33-34-29(23)38)28(37)32-17-27(36)35-25(21-7-6-8-24(31)16-21)11-12-26(35)30(3,4)39-5/h6-10,13,16,19,23,25-26,33H,11-12,14-15,17H2,1-5H3,(H,32,37)(H,34,38)/t19?,23?,25-,26+/m0/s1
InChIKeySIWNRCHYPZXOKX-DMEXSXSMSA-N
MW538.66 g/mol
LogP3.59
Rot. Bonds8

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

N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (PubChem CID 156906057) has the molecular formula C30H39FN4O4 and a molecular weight of 538.66 g/mol. Its IUPAC name is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methoxypropan-2-yl)pyrrolidin-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-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
PubChem CID156906057
Molecular FormulaC30H39FN4O4
Molecular Weight538.66 g/mol
Exact Mass538.30
IUPAC NameN-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide
SMILESCOC(C)(C)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)CNC(=O)c1ccc(CC2CC(C)NNC2=O)c(C)c1
InChIInChI=1S/C30H39FN4O4/c1-18-13-22(10-9-20(18)15-23-14-19(2)33-34-29(23)38)28(37)32-17-27(36)35-25(21-7-6-8-24(31)16-21)11-12-26(35)30(3,4)39-5/h6-10,13,16,19,23,25-26,33H,11-12,14-15,17H2,1-5H3,(H,32,37)(H,34,38)/t19?,23?,25-,26+/m0/s1
InChIKeySIWNRCHYPZXOKX-DMEXSXSMSA-N
XLogP3.59
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methoxypropan-2-yl)pyrrolidin-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-(2-methoxypropan-2-yl)pyrrolidin-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-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide (CID 156906057) is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methoxypropan-2-yl)pyrrolidin-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-(2-methoxypropan-2-yl)pyrrolidin-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-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is COC(C)(C)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)CNC(=O)c1ccc(CC2CC(C)NNC2=O)c(C)c1.
What is the InChIKey of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
The InChIKey is SIWNRCHYPZXOKX-DMEXSXSMSA-N. The full InChI is InChI=1S/C30H39FN4O4/c1-18-13-22(10-9-20(18)15-23-14-19(2)33-34-29(23)38)28(37)32-17-27(36)35-25(21-7-6-8-24(31)16-21)11-12-26(35)30(3,4)39-5/h6-10,13,16,19,23,25-26,33H,11-12,14-15,17H2,1-5H3,(H,32,37)(H,34,38)/t19?,23?,25-,26+/m0/s1.
What are the key properties of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide?
N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide has a molecular weight of 538.66 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-methoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(6-methyl-3-oxodiazinan-4-yl)methyl]benzamide is sourced from PubChem (CID 156906057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).