4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C14H20N2O — CID 102819521

IUPAC4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc2c(c1)CN(C[C@@H]1CCCN1)CCO2
InChIInChI=1S/C14H20N2O/c1-2-6-14-12(4-1)10-16(8-9-17-14)11-13-5-3-7-15-13/h1-2,4,6,13,15H,3,5,7-11H2/t13-/m0/s1
InChIKeyAOEFWPFXQNBVMK-ZDUSSCGKSA-N
MW232.33 g/mol
LogP1.63
Rot. Bonds2

About 4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 102819521) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID102819521
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc2c(c1)CN(C[C@@H]1CCCN1)CCO2
InChIInChI=1S/C14H20N2O/c1-2-6-14-12(4-1)10-16(8-9-17-14)11-13-5-3-7-15-13/h1-2,4,6,13,15H,3,5,7-11H2/t13-/m0/s1
InChIKeyAOEFWPFXQNBVMK-ZDUSSCGKSA-N
XLogP1.63
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 104870238
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclohexan-1-ol
CID 63192865
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-ethylcyclopentan-1-amine
CID 63193082
4-[[(2S)-pyrrolidin-2-yl]methyl]morpholine;dihydrochloride
CID 122361110
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]cyclopentanamine
CID 55160032
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-propylcyclopentan-1-amine
CID 63193083
4-(benzotriazol-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 11822016
4-piperidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 55159660
4-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 79611628
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N,2,2-trimethylcyclopentan-1-amine
CID 79867257
2-methyl-4-(pyrrolidin-2-ylmethyl)morpholine
CID 43199476

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 102819521) is 4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is c1ccc2c(c1)CN(C[C@@H]1CCCN1)CCO2.
What is the InChIKey of 4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is AOEFWPFXQNBVMK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N2O/c1-2-6-14-12(4-1)10-16(8-9-17-14)11-13-5-3-7-15-13/h1-2,4,6,13,15H,3,5,7-11H2/t13-/m0/s1.
What are the key properties of 4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 232.33 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 102819521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).