tert-butyl N-[(4S)-4-(2-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-oxazepin-3-ium-2-yl]-N-methylcarbamate

C18H26FN2O3+ — CID 144615669

IUPACtert-butyl N-[(4S)-4-(2-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-oxazepin-3-ium-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1=[NH+][C@](C)(c2ccccc2F)CCCO1
InChIInChI=1S/C18H25FN2O3/c1-17(2,3)24-16(22)21(5)15-20-18(4,11-8-12-23-15)13-9-6-7-10-14(13)19/h6-7,9-10H,8,11-12H2,1-5H3/p+1/t18-/m0/s1
InChIKeyLAESLLNSKXZCEM-SFHVURJKSA-O
MW337.42 g/mol
LogP2.15
Rot. Bonds1

About tert-butyl N-[(4S)-4-(2-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-oxazepin-3-ium-2-yl]-N-methylcarbamate

tert-butyl N-[(4S)-4-(2-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-oxazepin-3-ium-2-yl]-N-methylcarbamate (PubChem CID 144615669) has the molecular formula C18H26FN2O3+ and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-(2-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-oxazepin-3-ium-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-(2-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-oxazepin-3-ium-2-yl]-N-methylcarbamate
PubChem CID144615669
Molecular FormulaC18H26FN2O3+
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Nametert-butyl N-[(4S)-4-(2-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-oxazepin-3-ium-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1=[NH+][C@](C)(c2ccccc2F)CCCO1
InChIInChI=1S/C18H25FN2O3/c1-17(2,3)24-16(22)21(5)15-20-18(4,11-8-12-23-15)13-9-6-7-10-14(13)19/h6-7,9-10H,8,11-12H2,1-5H3/p+1/t18-/m0/s1
InChIKeyLAESLLNSKXZCEM-SFHVURJKSA-O
XLogP2.15
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-(2-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-oxazepin-3-ium-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(4S)-4-(2-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-oxazepin-3-ium-2-yl]-N-methylcarbamate (CID 144615669) is tert-butyl N-[(4S)-4-(2-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-oxazepin-3-ium-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-(2-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-oxazepin-3-ium-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-(2-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-oxazepin-3-ium-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1=[NH+][C@](C)(c2ccccc2F)CCCO1.
What is the InChIKey of tert-butyl N-[(4S)-4-(2-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-oxazepin-3-ium-2-yl]-N-methylcarbamate?
The InChIKey is LAESLLNSKXZCEM-SFHVURJKSA-O. The full InChI is InChI=1S/C18H25FN2O3/c1-17(2,3)24-16(22)21(5)15-20-18(4,11-8-12-23-15)13-9-6-7-10-14(13)19/h6-7,9-10H,8,11-12H2,1-5H3/p+1/t18-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-4-(2-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-oxazepin-3-ium-2-yl]-N-methylcarbamate?
tert-butyl N-[(4S)-4-(2-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-oxazepin-3-ium-2-yl]-N-methylcarbamate has a molecular weight of 337.42 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-(2-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-oxazepin-3-ium-2-yl]-N-methylcarbamate is sourced from PubChem (CID 144615669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).