(5R)-7-methyl-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C19H22N4O — CID 97065233

IUPAC(5R)-7-methyl-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1ccc2c(c1)[C@H](N[C@H](C)c1nnc3ccccn13)CCCO2
InChIInChI=1S/C19H22N4O/c1-13-8-9-17-15(12-13)16(6-5-11-24-17)20-14(2)19-22-21-18-7-3-4-10-23(18)19/h3-4,7-10,12,14,16,20H,5-6,11H2,1-2H3/t14-,16-/m1/s1
InChIKeyXCECHDUKHFCYOY-GDBMZVCRSA-N
MW322.41 g/mol
LogP3.60
Rot. Bonds3

About (5R)-7-methyl-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

(5R)-7-methyl-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 97065233) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is (5R)-7-methyl-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name(5R)-7-methyl-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID97065233
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name(5R)-7-methyl-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1ccc2c(c1)[C@H](N[C@H](C)c1nnc3ccccn13)CCCO2
InChIInChI=1S/C19H22N4O/c1-13-8-9-17-15(12-13)16(6-5-11-24-17)20-14(2)19-22-21-18-7-3-4-10-23(18)19/h3-4,7-10,12,14,16,20H,5-6,11H2,1-2H3/t14-,16-/m1/s1
InChIKeyXCECHDUKHFCYOY-GDBMZVCRSA-N
XLogP3.60
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5R)-7-methyl-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

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Related Compounds

7-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 75471359
N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466137
N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]oxepan-4-amine
CID 65081528
N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thian-3-amine
CID 62872894
2,2-dimethyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentan-1-amine
CID 79860135
3-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclobutan-1-amine
CID 113463274
2,2-dimethyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclohexan-1-amine
CID 79828642
N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82824393
1-ethyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]piperidin-4-amine
CID 43230936
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 167892250
(2R)-2-(2,3,4,5-tetrahydro-1-benzoxepin-5-ylamino)propan-1-ol
CID 103778563
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 112799094

Frequently Asked Questions

What is the IUPAC name of (5R)-7-methyl-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of (5R)-7-methyl-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 97065233) is (5R)-7-methyl-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for (5R)-7-methyl-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for (5R)-7-methyl-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1ccc2c(c1)[C@H](N[C@H](C)c1nnc3ccccn13)CCCO2.
What is the InChIKey of (5R)-7-methyl-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is XCECHDUKHFCYOY-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H22N4O/c1-13-8-9-17-15(12-13)16(6-5-11-24-17)20-14(2)19-22-21-18-7-3-4-10-23(18)19/h3-4,7-10,12,14,16,20H,5-6,11H2,1-2H3/t14-,16-/m1/s1.
What are the key properties of (5R)-7-methyl-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
(5R)-7-methyl-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 322.41 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-methyl-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 97065233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).