[(5S)-5-methyl-4-(oxetane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carbonyl]azanium

C15H19N2O4+ — CID 145134168

IUPAC[(5S)-5-methyl-4-(oxetane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carbonyl]azanium
SMILESC[C@H]1c2ccc(C([NH3+])=O)cc2OCCN1C(=O)C1COC1
InChIInChI=1S/C15H18N2O4/c1-9-12-3-2-10(14(16)18)6-13(12)21-5-4-17(9)15(19)11-7-20-8-11/h2-3,6,9,11H,4-5,7-8H2,1H3,(H2,16,18)/p+1/t9-/m0/s1
InChIKeyGTJCFYITSCKVNV-VIFPVBQESA-O
MW291.33 g/mol
LogP-0.00
Rot. Bonds2

About [(5S)-5-methyl-4-(oxetane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carbonyl]azanium

[(5S)-5-methyl-4-(oxetane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carbonyl]azanium (PubChem CID 145134168) has the molecular formula C15H19N2O4+ and a molecular weight of 291.33 g/mol. Its IUPAC name is [(5S)-5-methyl-4-(oxetane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carbonyl]azanium.

Molecular Properties

Compound Name[(5S)-5-methyl-4-(oxetane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carbonyl]azanium
PubChem CID145134168
Molecular FormulaC15H19N2O4+
Molecular Weight291.33 g/mol
Exact Mass291.13
IUPAC Name[(5S)-5-methyl-4-(oxetane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carbonyl]azanium
SMILESC[C@H]1c2ccc(C([NH3+])=O)cc2OCCN1C(=O)C1COC1
InChIInChI=1S/C15H18N2O4/c1-9-12-3-2-10(14(16)18)6-13(12)21-5-4-17(9)15(19)11-7-20-8-11/h2-3,6,9,11H,4-5,7-8H2,1H3,(H2,16,18)/p+1/t9-/m0/s1
InChIKeyGTJCFYITSCKVNV-VIFPVBQESA-O
XLogP-0.00
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(5S)-5-methyl-4-(oxetane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carbonyl]azanium with MolForge

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Related Compounds

N-hydroxy-5-methyl-4-[(3R)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 140732956
(5S)-N-hydroxy-5-methyl-4-[(3R)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440468
N-hydroxy-5-methyl-4-(thiane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 149378727
ethyl 5-methyl-4-[(3R)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;ethyl 5-methyl-4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;ethyl 5-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;ethyl 5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;N-hydroxy-5-methyl-4-[(3R)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;N-hydroxy-5-methyl-4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methane
CID 157304252
N-hydroxy-4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440217
ethyl 4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122451269
4-formyl-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 138577946
4-[(4-methoxyphenyl)methyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122437935
ethyl 5-methyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122466685
2-methyl-1-(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 110872008
(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone
CID 110872036
5-methyl-4-(1-methylcyclobutanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid
CID 122440541

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-methyl-4-(oxetane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carbonyl]azanium?
The IUPAC name of [(5S)-5-methyl-4-(oxetane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carbonyl]azanium (CID 145134168) is [(5S)-5-methyl-4-(oxetane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carbonyl]azanium.
What is the SMILES notation for [(5S)-5-methyl-4-(oxetane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carbonyl]azanium?
The canonical SMILES for [(5S)-5-methyl-4-(oxetane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carbonyl]azanium is C[C@H]1c2ccc(C([NH3+])=O)cc2OCCN1C(=O)C1COC1.
What is the InChIKey of [(5S)-5-methyl-4-(oxetane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carbonyl]azanium?
The InChIKey is GTJCFYITSCKVNV-VIFPVBQESA-O. The full InChI is InChI=1S/C15H18N2O4/c1-9-12-3-2-10(14(16)18)6-13(12)21-5-4-17(9)15(19)11-7-20-8-11/h2-3,6,9,11H,4-5,7-8H2,1H3,(H2,16,18)/p+1/t9-/m0/s1.
What are the key properties of [(5S)-5-methyl-4-(oxetane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carbonyl]azanium?
[(5S)-5-methyl-4-(oxetane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carbonyl]azanium has a molecular weight of 291.33 g/mol, XLogP of -0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-methyl-4-(oxetane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carbonyl]azanium is sourced from PubChem (CID 145134168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).