(7S)-7-(2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

C20H18N6O2 — CID 136861492

IUPAC(7S)-7-(2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCOc1ccccc1[C@H]1CNC(=O)c2nc(-c3nnc4ccccn34)[nH]c2C1
InChIInChI=1S/C20H18N6O2/c1-28-15-7-3-2-6-13(15)12-10-14-17(20(27)21-11-12)23-18(22-14)19-25-24-16-8-4-5-9-26(16)19/h2-9,12H,10-11H2,1H3,(H,21,27)(H,22,23)/t12-/m1/s1
InChIKeyQXEDZQJHSJCKIA-GFCCVEGCSA-N
MW374.40 g/mol
LogP2.20
Rot. Bonds3

About (7S)-7-(2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one

(7S)-7-(2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 136861492) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is (7S)-7-(2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name(7S)-7-(2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID136861492
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name(7S)-7-(2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCOc1ccccc1[C@H]1CNC(=O)c2nc(-c3nnc4ccccn34)[nH]c2C1
InChIInChI=1S/C20H18N6O2/c1-28-15-7-3-2-6-13(15)12-10-14-17(20(27)21-11-12)23-18(22-14)19-25-24-16-8-4-5-9-26(16)19/h2-9,12H,10-11H2,1H3,(H,21,27)(H,22,23)/t12-/m1/s1
InChIKeyQXEDZQJHSJCKIA-GFCCVEGCSA-N
XLogP2.20
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-7-(2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of (7S)-7-(2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 136861492) is (7S)-7-(2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for (7S)-7-(2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for (7S)-7-(2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is COc1ccccc1[C@H]1CNC(=O)c2nc(-c3nnc4ccccn34)[nH]c2C1.
What is the InChIKey of (7S)-7-(2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is QXEDZQJHSJCKIA-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-28-15-7-3-2-6-13(15)12-10-14-17(20(27)21-11-12)23-18(22-14)19-25-24-16-8-4-5-9-26(16)19/h2-9,12H,10-11H2,1H3,(H,21,27)(H,22,23)/t12-/m1/s1.
What are the key properties of (7S)-7-(2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
(7S)-7-(2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 374.40 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2-methoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 136861492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).