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

C18H20N6O2 — CID 97189519

IUPAC(7S)-7-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCOc1ccccc1[C@H]1CNC(=O)c2nc(Cc3ncnn3C)[nH]c2C1
InChIInChI=1S/C18H20N6O2/c1-24-16(20-10-21-24)8-15-22-13-7-11(9-19-18(25)17(13)23-15)12-5-3-4-6-14(12)26-2/h3-6,10-11H,7-9H2,1-2H3,(H,19,25)(H,22,23)/t11-/m1/s1
InChIKeyJELVUOJCTNIELJ-LLVKDONJSA-N
MW352.40 g/mol
LogP1.21
Rot. Bonds4

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

(7S)-7-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 97189519) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is (7S)-7-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name(7S)-7-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID97189519
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name(7S)-7-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCOc1ccccc1[C@H]1CNC(=O)c2nc(Cc3ncnn3C)[nH]c2C1
InChIInChI=1S/C18H20N6O2/c1-24-16(20-10-21-24)8-15-22-13-7-11(9-19-18(25)17(13)23-15)12-5-3-4-6-14(12)26-2/h3-6,10-11H,7-9H2,1-2H3,(H,19,25)(H,22,23)/t11-/m1/s1
InChIKeyJELVUOJCTNIELJ-LLVKDONJSA-N
XLogP1.21
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

7-(2-methoxyphenyl)-2-(phenoxymethyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 50960747
2-(ethylsulfanylmethyl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 50972315
2-[2-(5-cyclopropylpyrazol-1-yl)ethyl]-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 50960920
(7S)-7-(2-methoxyphenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 97195909
(7R)-2-(1H-imidazol-2-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 136693386
(7R)-7-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepine-2-carboxamide
CID 95131410
(7R)-7-(2-methoxyphenyl)-2-(piperazine-1-carbonyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 95124126
(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
(7R)-2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-7-(2-methoxyphenyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 136822761
(4R)-4-(2-methoxyphenyl)pyrrolidin-2-one
CID 15895393
(7R)-7-(4-fluorophenyl)-2-[3-(2-methoxyethyl)imidazol-4-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 95148186
(7S)-7-(3-methoxyphenyl)-2-(3-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 97190485

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of (7S)-7-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 97189519) is (7S)-7-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for (7S)-7-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for (7S)-7-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is COc1ccccc1[C@H]1CNC(=O)c2nc(Cc3ncnn3C)[nH]c2C1.
What is the InChIKey of (7S)-7-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is JELVUOJCTNIELJ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-24-16(20-10-21-24)8-15-22-13-7-11(9-19-18(25)17(13)23-15)12-5-3-4-6-14(12)26-2/h3-6,10-11H,7-9H2,1-2H3,(H,19,25)(H,22,23)/t11-/m1/s1.
What are the key properties of (7S)-7-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
(7S)-7-(2-methoxyphenyl)-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 352.40 g/mol, XLogP of 1.21, 4 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-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 97189519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).