methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate

C14H19NO3 — CID 138551116

IUPACmethyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCC(C(C)C)NC2
InChIInChI=1S/C14H19NO3/c1-9(2)12-8-18-13-6-10(14(16)17-3)4-5-11(13)7-15-12/h4-6,9,12,15H,7-8H2,1-3H3
InChIKeySPZPASFGOZLYCU-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.98
Rot. Bonds2

About methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate

methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate (PubChem CID 138551116) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
PubChem CID138551116
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCC(C(C)C)NC2
InChIInChI=1S/C14H19NO3/c1-9(2)12-8-18-13-6-10(14(16)17-3)4-5-11(13)7-15-12/h4-6,9,12,15H,7-8H2,1-3H3
InChIKeySPZPASFGOZLYCU-UHFFFAOYSA-N
XLogP1.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid
CID 122438022
methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 159102595
(3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 158942323
methyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 161168898
methyl (3S)-3-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 139393089
methyl (3S)-3-[(3Z,5E)-6-chlorohepta-1,3,5-trien-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 138578101
methyl (3S)-4-[(4-methylphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 161459272
methyl (3S)-4-[(4-methoxyphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 131748909
methyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate
CID 141413895
methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654
(3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 157156652
methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 158354642

Frequently Asked Questions

What is the IUPAC name of methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?
The IUPAC name of methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate (CID 138551116) is methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate.
What is the SMILES notation for methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?
The canonical SMILES for methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate is COC(=O)c1ccc2c(c1)OCC(C(C)C)NC2.
What is the InChIKey of methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?
The InChIKey is SPZPASFGOZLYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(2)12-8-18-13-6-10(14(16)17-3)4-5-11(13)7-15-12/h4-6,9,12,15H,7-8H2,1-3H3.
What are the key properties of methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?
methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate is sourced from PubChem (CID 138551116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).