(6S)-5-(1-benzoxepine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

C18H15N3O4 — CID 97275030

IUPAC(6S)-5-(1-benzoxepine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2nc[nH]c2CN1C(=O)C1=Cc2ccccc2OC=C1
InChIInChI=1S/C18H15N3O4/c22-17(12-5-6-25-16-4-2-1-3-11(16)7-12)21-9-14-13(19-10-20-14)8-15(21)18(23)24/h1-7,10,15H,8-9H2,(H,19,20)(H,23,24)/t15-/m0/s1
InChIKeyXSGUMPSAOPTPLC-HNNXBMFYSA-N
MW337.34 g/mol
LogP1.74
Rot. Bonds2

About (6S)-5-(1-benzoxepine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid

(6S)-5-(1-benzoxepine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 97275030) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is (6S)-5-(1-benzoxepine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-5-(1-benzoxepine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID97275030
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name(6S)-5-(1-benzoxepine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2nc[nH]c2CN1C(=O)C1=Cc2ccccc2OC=C1
InChIInChI=1S/C18H15N3O4/c22-17(12-5-6-25-16-4-2-1-3-11(16)7-12)21-9-14-13(19-10-20-14)8-15(21)18(23)24/h1-7,10,15H,8-9H2,(H,19,20)(H,23,24)/t15-/m0/s1
InChIKeyXSGUMPSAOPTPLC-HNNXBMFYSA-N
XLogP1.74
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-5-(1-benzoxepine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid with MolForge

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Related Compounds

(6S)-5-(1-propan-2-ylpyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 125174270
(6R)-5-(3-methyl-4-morpholin-4-ylbenzoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 97454491
5-(1-benzylpyrazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 72856408
methyl 5-benzoyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylate
CID 74508494
(6R)-5-[6-(dimethylamino)pyridine-3-carbonyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 97434426
5-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 118766761
5-(2-oxopropanoyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 71162272
5-(3-methyl-1,2-oxazole-5-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 79343096
5-(6-chloropyridine-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 79344437
5-[3-(furan-2-yl)prop-2-enoyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 79344784
5-(piperidine-1-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 79343107
(6S)-5-(5-methyl-4-phenylthiophene-3-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 97276996

Frequently Asked Questions

What is the IUPAC name of (6S)-5-(1-benzoxepine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (6S)-5-(1-benzoxepine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid (CID 97275030) is (6S)-5-(1-benzoxepine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (6S)-5-(1-benzoxepine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (6S)-5-(1-benzoxepine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)[C@@H]1Cc2nc[nH]c2CN1C(=O)C1=Cc2ccccc2OC=C1.
What is the InChIKey of (6S)-5-(1-benzoxepine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is XSGUMPSAOPTPLC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-17(12-5-6-25-16-4-2-1-3-11(16)7-12)21-9-14-13(19-10-20-14)8-15(21)18(23)24/h1-7,10,15H,8-9H2,(H,19,20)(H,23,24)/t15-/m0/s1.
What are the key properties of (6S)-5-(1-benzoxepine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid?
(6S)-5-(1-benzoxepine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 337.34 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-(1-benzoxepine-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 97275030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).