(5S)-7-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C17H22FN3O2 — CID 52537720

IUPAC(5S)-7-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCOc1c(CN[C@H]2CCCOc3ccc(F)cc32)c(C)nn1C
InChIInChI=1S/C17H22FN3O2/c1-11-14(17(22-3)21(2)20-11)10-19-15-5-4-8-23-16-7-6-12(18)9-13(15)16/h6-7,9,15,19H,4-5,8,10H2,1-3H3/t15-/m0/s1
InChIKeyIPHCQLXUIBEDHK-HNNXBMFYSA-N
MW319.38 g/mol
LogP2.88
Rot. Bonds4

About (5S)-7-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

(5S)-7-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 52537720) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is (5S)-7-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name(5S)-7-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID52537720
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name(5S)-7-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCOc1c(CN[C@H]2CCCOc3ccc(F)cc32)c(C)nn1C
InChIInChI=1S/C17H22FN3O2/c1-11-14(17(22-3)21(2)20-11)10-19-15-5-4-8-23-16-7-6-12(18)9-13(15)16/h6-7,9,15,19H,4-5,8,10H2,1-3H3/t15-/m0/s1
InChIKeyIPHCQLXUIBEDHK-HNNXBMFYSA-N
XLogP2.88
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S)-7-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

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Related Compounds

(5R)-7-fluoro-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 52536850
N,N,1,3-tetramethyl-4-[[[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]pyrazol-5-amine
CID 94823238
(5R)-8-methoxy-N-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 100686105
(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 94822388
7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43511971
(4S)-6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 52534928
(4R)-6-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 124699924
6-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine;hydrochloride
CID 51131320
N-[(2,3-dimethylimidazol-4-yl)methyl]-6-fluoro-3,4-dihydro-2H-chromen-4-amine
CID 138032353
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 86814946
4-[[[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]benzonitrile
CID 95582598
6-fluoro-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 82461647

Frequently Asked Questions

What is the IUPAC name of (5S)-7-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of (5S)-7-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 52537720) is (5S)-7-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for (5S)-7-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for (5S)-7-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is COc1c(CN[C@H]2CCCOc3ccc(F)cc32)c(C)nn1C.
What is the InChIKey of (5S)-7-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is IPHCQLXUIBEDHK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-11-14(17(22-3)21(2)20-11)10-19-15-5-4-8-23-16-7-6-12(18)9-13(15)16/h6-7,9,15,19H,4-5,8,10H2,1-3H3/t15-/m0/s1.
What are the key properties of (5S)-7-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
(5S)-7-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 319.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 52537720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).