methyl (2S)-1-[[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate

C23H27FN2O3 — CID 42340008

IUPACmethyl (2S)-1-[[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(Cc1ccccc1F)CCO2
InChIInChI=1S/C23H27FN2O3/c1-28-23(27)21-7-4-10-26(21)14-17-8-9-22-19(13-17)16-25(11-12-29-22)15-18-5-2-3-6-20(18)24/h2-3,5-6,8-9,13,21H,4,7,10-12,14-16H2,1H3/t21-/m0/s1
InChIKeyIVCAVEOGZLDZQX-NRFANRHFSA-N
MW398.48 g/mol
LogP3.36
Rot. Bonds5

About methyl (2S)-1-[[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 42340008) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl (2S)-1-[[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID42340008
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Namemethyl (2S)-1-[[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(Cc1ccccc1F)CCO2
InChIInChI=1S/C23H27FN2O3/c1-28-23(27)21-7-4-10-26(21)14-17-8-9-22-19(13-17)16-25(11-12-29-22)15-18-5-2-3-6-20(18)24/h2-3,5-6,8-9,13,21H,4,7,10-12,14-16H2,1H3/t21-/m0/s1
InChIKeyIVCAVEOGZLDZQX-NRFANRHFSA-N
XLogP3.36
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate (CID 42340008) is methyl (2S)-1-[[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(Cc1ccccc1F)CCO2.
What is the InChIKey of methyl (2S)-1-[[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is IVCAVEOGZLDZQX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-28-23(27)21-7-4-10-26(21)14-17-8-9-22-19(13-17)16-25(11-12-29-22)15-18-5-2-3-6-20(18)24/h2-3,5-6,8-9,13,21H,4,7,10-12,14-16H2,1H3/t21-/m0/s1.
What are the key properties of methyl (2S)-1-[[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 42340008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).