methyl 4-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

C16H16N2O3 — CID 122438130

IUPACmethyl 4-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCN(c1cccnc1)C2
InChIInChI=1S/C16H16N2O3/c1-20-16(19)12-4-5-13-11-18(7-8-21-15(13)9-12)14-3-2-6-17-10-14/h2-6,9-10H,7-8,11H2,1H3
InChIKeyUMMYQCMJJKCEPK-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.27
Rot. Bonds2

About methyl 4-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

methyl 4-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (PubChem CID 122438130) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is methyl 4-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
PubChem CID122438130
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Namemethyl 4-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCN(c1cccnc1)C2
InChIInChI=1S/C16H16N2O3/c1-20-16(19)12-4-5-13-11-18(7-8-21-15(13)9-12)14-3-2-6-17-10-14/h2-6,9-10H,7-8,11H2,1H3
InChIKeyUMMYQCMJJKCEPK-UHFFFAOYSA-N
XLogP2.27
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyethyl)-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 134805414
4-(3-fluorophenyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 138555750
N-hydroxy-4-(2-pyridin-3-ylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440413
methyl 4-[[7-[hydroxy(pyridin-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
CID 45166488
methyl 4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122437674
(111C)methyl pyridine-3-carboxylate
CID 11309537
ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 145134175
6-methoxy-2-pyridin-3-yl-3,4-dihydro-1H-isoquinoline
CID 175712154
methyl 4-(3-chloro-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-6-carboxylate
CID 67496548
methyl 4-[(1-pyridin-3-ylpiperidin-4-yl)carbamoylamino]benzoate
CID 171679838
4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(2,2-dimethylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 158058605
methyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate
CID 165142456

Frequently Asked Questions

What is the IUPAC name of methyl 4-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The IUPAC name of methyl 4-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (CID 122438130) is methyl 4-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.
What is the SMILES notation for methyl 4-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The canonical SMILES for methyl 4-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is COC(=O)c1ccc2c(c1)OCCN(c1cccnc1)C2.
What is the InChIKey of methyl 4-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The InChIKey is UMMYQCMJJKCEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-20-16(19)12-4-5-13-11-18(7-8-21-15(13)9-12)14-3-2-6-17-10-14/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of methyl 4-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
methyl 4-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate has a molecular weight of 284.32 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is sourced from PubChem (CID 122438130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).