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

C18H17N5O2 — CID 97195909

IUPAC(7S)-7-(2-methoxyphenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCOc1ccccc1[C@H]1CNC(=O)c2nc(-c3ccncn3)[nH]c2C1
InChIInChI=1S/C18H17N5O2/c1-25-15-5-3-2-4-12(15)11-8-14-16(18(24)20-9-11)23-17(22-14)13-6-7-19-10-21-13/h2-7,10-11H,8-9H2,1H3,(H,20,24)(H,22,23)/t11-/m1/s1
InChIKeyGBUNMOZAZKOZQR-LLVKDONJSA-N
MW335.37 g/mol
LogP1.95
Rot. Bonds3

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

(7S)-7-(2-methoxyphenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 97195909) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is (7S)-7-(2-methoxyphenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name(7S)-7-(2-methoxyphenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID97195909
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name(7S)-7-(2-methoxyphenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCOc1ccccc1[C@H]1CNC(=O)c2nc(-c3ccncn3)[nH]c2C1
InChIInChI=1S/C18H17N5O2/c1-25-15-5-3-2-4-12(15)11-8-14-16(18(24)20-9-11)23-17(22-14)13-6-7-19-10-21-13/h2-7,10-11H,8-9H2,1H3,(H,20,24)(H,22,23)/t11-/m1/s1
InChIKeyGBUNMOZAZKOZQR-LLVKDONJSA-N
XLogP1.95
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(2-methoxyphenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of (7S)-7-(2-methoxyphenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 97195909) is (7S)-7-(2-methoxyphenyl)-2-pyrimidin-4-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-pyrimidin-4-yl-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for (7S)-7-(2-methoxyphenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is COc1ccccc1[C@H]1CNC(=O)c2nc(-c3ccncn3)[nH]c2C1.
What is the InChIKey of (7S)-7-(2-methoxyphenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is GBUNMOZAZKOZQR-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-25-15-5-3-2-4-12(15)11-8-14-16(18(24)20-9-11)23-17(22-14)13-6-7-19-10-21-13/h2-7,10-11H,8-9H2,1H3,(H,20,24)(H,22,23)/t11-/m1/s1.
What are the key properties of (7S)-7-(2-methoxyphenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
(7S)-7-(2-methoxyphenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 335.37 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(2-methoxyphenyl)-2-pyrimidin-4-yl-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 97195909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).