N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide

C25H32FN3O3 — CID 51908359

IUPACN-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
SMILESCOc1ccc2c(c1)O[C@@H](C)CN(CC(=O)NC[C@@H](c1ccc(F)cc1)N1CCCC1)C2
InChIInChI=1S/C25H32FN3O3/c1-18-15-28(16-20-7-10-22(31-2)13-24(20)32-18)17-25(30)27-14-23(29-11-3-4-12-29)19-5-8-21(26)9-6-19/h5-10,13,18,23H,3-4,11-12,14-17H2,1-2H3,(H,27,30)/t18-,23-/m0/s1
InChIKeyYVDJFEVOOQFHED-MBSDFSHPSA-N
MW441.55 g/mol
LogP3.37
Rot. Bonds7

About N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide

N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide (PubChem CID 51908359) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
PubChem CID51908359
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC NameN-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
SMILESCOc1ccc2c(c1)O[C@@H](C)CN(CC(=O)NC[C@@H](c1ccc(F)cc1)N1CCCC1)C2
InChIInChI=1S/C25H32FN3O3/c1-18-15-28(16-20-7-10-22(31-2)13-24(20)32-18)17-25(30)27-14-23(29-11-3-4-12-29)19-5-8-21(26)9-6-19/h5-10,13,18,23H,3-4,11-12,14-17H2,1-2H3,(H,27,30)/t18-,23-/m0/s1
InChIKeyYVDJFEVOOQFHED-MBSDFSHPSA-N
XLogP3.37
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 17014584
N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 51903118
N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 45210724
2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]acetamide
CID 45167429
N-benzhydryl-3-[(2R)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 26275683
N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-methoxyphenyl)-4-oxobutanamide
CID 110623858
2-(4-benzylpiperazin-1-yl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 43061248
2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)acetamide
CID 45233738
N-[(2,3-difluorophenyl)methyl]-3-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 45222256
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 47101154
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]butanamide
CID 55358316
1-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]urea
CID 43016379

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The IUPAC name of N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide (CID 51908359) is N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide.
What is the SMILES notation for N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The canonical SMILES for N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide is COc1ccc2c(c1)O[C@@H](C)CN(CC(=O)NC[C@@H](c1ccc(F)cc1)N1CCCC1)C2.
What is the InChIKey of N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The InChIKey is YVDJFEVOOQFHED-MBSDFSHPSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-18-15-28(16-20-7-10-22(31-2)13-24(20)32-18)17-25(30)27-14-23(29-11-3-4-12-29)19-5-8-21(26)9-6-19/h5-10,13,18,23H,3-4,11-12,14-17H2,1-2H3,(H,27,30)/t18-,23-/m0/s1.
What are the key properties of N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide has a molecular weight of 441.55 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-[(2S)-8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide is sourced from PubChem (CID 51908359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).