(5R)-8-methoxy-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C20H29N3O2 — CID 100686105

IUPAC(5R)-8-methoxy-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCOc1ccc2c(c1)OCCC[C@H]2NCCCc1c(C)nn(C)c1C
InChIInChI=1S/C20H29N3O2/c1-14-17(15(2)23(3)22-14)7-5-11-21-19-8-6-12-25-20-13-16(24-4)9-10-18(19)20/h9-10,13,19,21H,5-8,11-12H2,1-4H3/t19-/m1/s1
InChIKeyKSRMZBZGRAICIK-LJQANCHMSA-N
MW343.47 g/mol
LogP3.48
Rot. Bonds6

About (5R)-8-methoxy-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

(5R)-8-methoxy-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 100686105) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (5R)-8-methoxy-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name(5R)-8-methoxy-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID100686105
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(5R)-8-methoxy-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCOc1ccc2c(c1)OCCC[C@H]2NCCCc1c(C)nn(C)c1C
InChIInChI=1S/C20H29N3O2/c1-14-17(15(2)23(3)22-14)7-5-11-21-19-8-6-12-25-20-13-16(24-4)9-10-18(19)20/h9-10,13,19,21H,5-8,11-12H2,1-4H3/t19-/m1/s1
InChIKeyKSRMZBZGRAICIK-LJQANCHMSA-N
XLogP3.48
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

7-methoxy-N-(3-pyrazol-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 75382563
N-butyl-7-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 82461741
(5S)-7-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 52537720
N,N,1,3-tetramethyl-4-[[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrazol-5-amine
CID 94823238
N-(7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N',N'-dimethylethane-1,2-diamine
CID 126780788
N-[(5S)-8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]acetamide
CID 97161642
7-methoxy-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 84588988
N-(8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 110477525
8-methyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79983235
N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-8-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 75428462
8-bromo-N-[3-(2-methoxyethoxy)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43770928
8-bromo-N-(3-pyrrolidin-1-ylpropyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43768368

Frequently Asked Questions

What is the IUPAC name of (5R)-8-methoxy-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of (5R)-8-methoxy-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 100686105) is (5R)-8-methoxy-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for (5R)-8-methoxy-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for (5R)-8-methoxy-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is COc1ccc2c(c1)OCCC[C@H]2NCCCc1c(C)nn(C)c1C.
What is the InChIKey of (5R)-8-methoxy-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is KSRMZBZGRAICIK-LJQANCHMSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-14-17(15(2)23(3)22-14)7-5-11-21-19-8-6-12-25-20-13-16(24-4)9-10-18(19)20/h9-10,13,19,21H,5-8,11-12H2,1-4H3/t19-/m1/s1.
What are the key properties of (5R)-8-methoxy-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
(5R)-8-methoxy-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 343.47 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-8-methoxy-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 100686105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).