(3S)-N-[(2-propan-2-ylpyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine

C17H23N3O — CID 164633682

IUPAC(3S)-N-[(2-propan-2-ylpyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine
SMILESCC(C)n1nccc1CN[C@H]1CCc2ccccc2OC1
InChIInChI=1S/C17H23N3O/c1-13(2)20-16(9-10-19-20)11-18-15-8-7-14-5-3-4-6-17(14)21-12-15/h3-6,9-10,13,15,18H,7-8,11-12H2,1-2H3/t15-/m0/s1
InChIKeyHGKBDLSXTXUVAJ-HNNXBMFYSA-N
MW285.39 g/mol
LogP2.95
Rot. Bonds4

About (3S)-N-[(2-propan-2-ylpyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine

(3S)-N-[(2-propan-2-ylpyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine (PubChem CID 164633682) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is (3S)-N-[(2-propan-2-ylpyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(2-propan-2-ylpyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine
PubChem CID164633682
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name(3S)-N-[(2-propan-2-ylpyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine
SMILESCC(C)n1nccc1CN[C@H]1CCc2ccccc2OC1
InChIInChI=1S/C17H23N3O/c1-13(2)20-16(9-10-19-20)11-18-15-8-7-14-5-3-4-6-17(14)21-12-15/h3-6,9-10,13,15,18H,7-8,11-12H2,1-2H3/t15-/m0/s1
InChIKeyHGKBDLSXTXUVAJ-HNNXBMFYSA-N
XLogP2.95
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(2-propan-2-ylpyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-propan-2-ylpyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine?
The IUPAC name of (3S)-N-[(2-propan-2-ylpyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine (CID 164633682) is (3S)-N-[(2-propan-2-ylpyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine.
What is the SMILES notation for (3S)-N-[(2-propan-2-ylpyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine?
The canonical SMILES for (3S)-N-[(2-propan-2-ylpyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine is CC(C)n1nccc1CN[C@H]1CCc2ccccc2OC1.
What is the InChIKey of (3S)-N-[(2-propan-2-ylpyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine?
The InChIKey is HGKBDLSXTXUVAJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-13(2)20-16(9-10-19-20)11-18-15-8-7-14-5-3-4-6-17(14)21-12-15/h3-6,9-10,13,15,18H,7-8,11-12H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-N-[(2-propan-2-ylpyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine?
(3S)-N-[(2-propan-2-ylpyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine has a molecular weight of 285.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-propan-2-ylpyrazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-3-amine is sourced from PubChem (CID 164633682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).