2-[(2R)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methylacetamide

C26H34FN3O3 — CID 42212785

IUPAC2-[(2R)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methylacetamide
SMILESCOCCN1CC[C@@H](CN(C)C(=O)CN2Cc3ccccc3O[C@H](c3ccccc3F)C2)C1
InChIInChI=1S/C26H34FN3O3/c1-28(15-20-11-12-29(16-20)13-14-32-2)26(31)19-30-17-21-7-3-6-10-24(21)33-25(18-30)22-8-4-5-9-23(22)27/h3-10,20,25H,11-19H2,1-2H3/t20-,25-/m0/s1
InChIKeyJFLWNGWXNCZFGP-CPJSRVTESA-N
MW455.57 g/mol
LogP3.19
Rot. Bonds8

About 2-[(2R)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methylacetamide

2-[(2R)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methylacetamide (PubChem CID 42212785) has the molecular formula C26H34FN3O3 and a molecular weight of 455.57 g/mol. Its IUPAC name is 2-[(2R)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(2R)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methylacetamide
PubChem CID42212785
Molecular FormulaC26H34FN3O3
Molecular Weight455.57 g/mol
Exact Mass455.26
IUPAC Name2-[(2R)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methylacetamide
SMILESCOCCN1CC[C@@H](CN(C)C(=O)CN2Cc3ccccc3O[C@H](c3ccccc3F)C2)C1
InChIInChI=1S/C26H34FN3O3/c1-28(15-20-11-12-29(16-20)13-14-32-2)26(31)19-30-17-21-7-3-6-10-24(21)33-25(18-30)22-8-4-5-9-23(22)27/h3-10,20,25H,11-19H2,1-2H3/t20-,25-/m0/s1
InChIKeyJFLWNGWXNCZFGP-CPJSRVTESA-N
XLogP3.19
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(2R)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methylacetamide?
The IUPAC name of 2-[(2R)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methylacetamide (CID 42212785) is 2-[(2R)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(2R)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methylacetamide?
The canonical SMILES for 2-[(2R)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methylacetamide is COCCN1CC[C@@H](CN(C)C(=O)CN2Cc3ccccc3O[C@H](c3ccccc3F)C2)C1.
What is the InChIKey of 2-[(2R)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methylacetamide?
The InChIKey is JFLWNGWXNCZFGP-CPJSRVTESA-N. The full InChI is InChI=1S/C26H34FN3O3/c1-28(15-20-11-12-29(16-20)13-14-32-2)26(31)19-30-17-21-7-3-6-10-24(21)33-25(18-30)22-8-4-5-9-23(22)27/h3-10,20,25H,11-19H2,1-2H3/t20-,25-/m0/s1.
What are the key properties of 2-[(2R)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methylacetamide?
2-[(2R)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methylacetamide has a molecular weight of 455.57 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-N-methylacetamide is sourced from PubChem (CID 42212785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).