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

C20H20N4O2 — CID 97190485

IUPAC(7S)-7-(3-methoxyphenyl)-2-(3-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCOc1cccc([C@H]2CNC(=O)c3nc(-c4ccncc4C)[nH]c3C2)c1
InChIInChI=1S/C20H20N4O2/c1-12-10-21-7-6-16(12)19-23-17-9-14(11-22-20(25)18(17)24-19)13-4-3-5-15(8-13)26-2/h3-8,10,14H,9,11H2,1-2H3,(H,22,25)(H,23,24)/t14-/m1/s1
InChIKeyXJCPPWHOESFPKJ-CQSZACIVSA-N
MW348.41 g/mol
LogP2.86
Rot. Bonds3

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

(7S)-7-(3-methoxyphenyl)-2-(3-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (PubChem CID 97190485) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (7S)-7-(3-methoxyphenyl)-2-(3-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name(7S)-7-(3-methoxyphenyl)-2-(3-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
PubChem CID97190485
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name(7S)-7-(3-methoxyphenyl)-2-(3-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
SMILESCOc1cccc([C@H]2CNC(=O)c3nc(-c4ccncc4C)[nH]c3C2)c1
InChIInChI=1S/C20H20N4O2/c1-12-10-21-7-6-16(12)19-23-17-9-14(11-22-20(25)18(17)24-19)13-4-3-5-15(8-13)26-2/h3-8,10,14H,9,11H2,1-2H3,(H,22,25)(H,23,24)/t14-/m1/s1
InChIKeyXJCPPWHOESFPKJ-CQSZACIVSA-N
XLogP2.86
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-methoxyphenyl)-2-(3-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The IUPAC name of (7S)-7-(3-methoxyphenyl)-2-(3-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one (CID 97190485) is (7S)-7-(3-methoxyphenyl)-2-(3-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one.
What is the SMILES notation for (7S)-7-(3-methoxyphenyl)-2-(3-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The canonical SMILES for (7S)-7-(3-methoxyphenyl)-2-(3-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is COc1cccc([C@H]2CNC(=O)c3nc(-c4ccncc4C)[nH]c3C2)c1.
What is the InChIKey of (7S)-7-(3-methoxyphenyl)-2-(3-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
The InChIKey is XJCPPWHOESFPKJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-12-10-21-7-6-16(12)19-23-17-9-14(11-22-20(25)18(17)24-19)13-4-3-5-15(8-13)26-2/h3-8,10,14H,9,11H2,1-2H3,(H,22,25)(H,23,24)/t14-/m1/s1.
What are the key properties of (7S)-7-(3-methoxyphenyl)-2-(3-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one?
(7S)-7-(3-methoxyphenyl)-2-(3-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one has a molecular weight of 348.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3-methoxyphenyl)-2-(3-methyl-4-pyridinyl)-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one is sourced from PubChem (CID 97190485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).