(5R)-7-fluoro-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C19H19FN4O — CID 97074678

IUPAC(5R)-7-fluoro-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESFc1ccc2c(c1)[C@H](NCc1cccc(-c3ncn[nH]3)c1)CCCO2
InChIInChI=1S/C19H19FN4O/c20-15-6-7-18-16(10-15)17(5-2-8-25-18)21-11-13-3-1-4-14(9-13)19-22-12-23-24-19/h1,3-4,6-7,9-10,12,17,21H,2,5,8,11H2,(H,22,23,24)/t17-/m1/s1
InChIKeyDCCUSLLQMFDLCS-QGZVFWFLSA-N
MW338.39 g/mol
LogP3.61
Rot. Bonds4

About (5R)-7-fluoro-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

(5R)-7-fluoro-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 97074678) has the molecular formula C19H19FN4O and a molecular weight of 338.39 g/mol. Its IUPAC name is (5R)-7-fluoro-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name(5R)-7-fluoro-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID97074678
Molecular FormulaC19H19FN4O
Molecular Weight338.39 g/mol
Exact Mass338.15
IUPAC Name(5R)-7-fluoro-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESFc1ccc2c(c1)[C@H](NCc1cccc(-c3ncn[nH]3)c1)CCCO2
InChIInChI=1S/C19H19FN4O/c20-15-6-7-18-16(10-15)17(5-2-8-25-18)21-11-13-3-1-4-14(9-13)19-22-12-23-24-19/h1,3-4,6-7,9-10,12,17,21H,2,5,8,11H2,(H,22,23,24)/t17-/m1/s1
InChIKeyDCCUSLLQMFDLCS-QGZVFWFLSA-N
XLogP3.61
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5R)-7-fluoro-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

[3-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]phenyl]methanol
CID 99782512
4-[[[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]benzonitrile
CID 95582598
(4R)-6-fluoro-N-(pyrimidin-5-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 124696908
4,4-dimethyl-N-[[3-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]cyclohexan-1-amine
CID 58276644
6-fluoro-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 82461647
7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43511971
(4R)-6-fluoro-N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 124699924
N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43763270
(5S)-7-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 52537720
2-cyclohexyl-N-[[3-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]ethanamine
CID 58276436
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide
CID 94197661
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 71887483

Frequently Asked Questions

What is the IUPAC name of (5R)-7-fluoro-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of (5R)-7-fluoro-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 97074678) is (5R)-7-fluoro-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for (5R)-7-fluoro-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for (5R)-7-fluoro-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Fc1ccc2c(c1)[C@H](NCc1cccc(-c3ncn[nH]3)c1)CCCO2.
What is the InChIKey of (5R)-7-fluoro-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is DCCUSLLQMFDLCS-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19FN4O/c20-15-6-7-18-16(10-15)17(5-2-8-25-18)21-11-13-3-1-4-14(9-13)19-22-12-23-24-19/h1,3-4,6-7,9-10,12,17,21H,2,5,8,11H2,(H,22,23,24)/t17-/m1/s1.
What are the key properties of (5R)-7-fluoro-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
(5R)-7-fluoro-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 338.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-fluoro-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 97074678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).