3-(4-ethyl-1,3-oxazol-2-yl)-8-methoxy-5-(methyliminomethyl)-4H-imidazo[1,5-a][1]benzazepin-6-amine

C20H21N5O2 — CID 170951445

IUPAC3-(4-ethyl-1,3-oxazol-2-yl)-8-methoxy-5-(methyliminomethyl)-4H-imidazo[1,5-a][1]benzazepin-6-amine
SMILESCCc1coc(-c2ncn3c2CC(/C=N/C)=C(N)c2cc(OC)ccc2-3)n1
InChIInChI=1S/C20H21N5O2/c1-4-13-10-27-20(24-13)19-17-7-12(9-22-2)18(21)15-8-14(26-3)5-6-16(15)25(17)11-23-19/h5-6,8-11H,4,7,21H2,1-3H3/b22-9+
InChIKeyVWVMRLSMJSDVCD-LSFURLLWSA-N
MW363.42 g/mol
LogP3.02
Rot. Bonds4

About 3-(4-ethyl-1,3-oxazol-2-yl)-8-methoxy-5-(methyliminomethyl)-4H-imidazo[1,5-a][1]benzazepin-6-amine

3-(4-ethyl-1,3-oxazol-2-yl)-8-methoxy-5-(methyliminomethyl)-4H-imidazo[1,5-a][1]benzazepin-6-amine (PubChem CID 170951445) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-(4-ethyl-1,3-oxazol-2-yl)-8-methoxy-5-(methyliminomethyl)-4H-imidazo[1,5-a][1]benzazepin-6-amine.

Molecular Properties

Compound Name3-(4-ethyl-1,3-oxazol-2-yl)-8-methoxy-5-(methyliminomethyl)-4H-imidazo[1,5-a][1]benzazepin-6-amine
PubChem CID170951445
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name3-(4-ethyl-1,3-oxazol-2-yl)-8-methoxy-5-(methyliminomethyl)-4H-imidazo[1,5-a][1]benzazepin-6-amine
SMILESCCc1coc(-c2ncn3c2CC(/C=N/C)=C(N)c2cc(OC)ccc2-3)n1
InChIInChI=1S/C20H21N5O2/c1-4-13-10-27-20(24-13)19-17-7-12(9-22-2)18(21)15-8-14(26-3)5-6-16(15)25(17)11-23-19/h5-6,8-11H,4,7,21H2,1-3H3/b22-9+
InChIKeyVWVMRLSMJSDVCD-LSFURLLWSA-N
XLogP3.02
TPSA91.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(15-methoxy-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-4-(oxolan-3-yloxymethyl)-1,3-oxazole
CID 170951414
4-(chloromethyl)-2-(15-chloro-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,3-oxazole
CID 170951373
2-[15-methoxy-11-[(4-methoxyphenyl)methyl]-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl]-5-methyl-1,3-oxazole
CID 170951403
5-(methoxymethyl)-3-(15-methoxy-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-1,2,4-oxadiazole
CID 169216493
4-ethyl-2-(3-methoxyphenyl)-1,3-oxazole
CID 22352547
8-methoxy-5-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CID 21291962
2-(16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-9-yl)-1,3-oxazole
CID 135142345
8-chloro-5-[(Z)-1-methoxypent-2-en-2-yl]-N-methyl-3-(4-propan-2-yl-1,3-oxazol-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepin-6-imine
CID 145214279
5-(10-benzyl-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-3-tert-butyl-1,2,4-oxadiazole
CID 170951458
3-(10-ethyl-15-methoxy-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-5-propan-2-yl-2,5-dihydro-1,2,4-oxadiazole
CID 170951529
4-ethyl-2-[5-[3-(4-ethyl-1,3-oxazol-2-yl)-4-methylphenoxy]-2-methylphenyl]-1,3-oxazole
CID 174461219
5-(15-methoxy-10-methyl-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,11,14,16-heptaen-5-yl)-3-(4-methyloxan-4-yl)-1,2,4-oxadiazole
CID 170951543

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-1,3-oxazol-2-yl)-8-methoxy-5-(methyliminomethyl)-4H-imidazo[1,5-a][1]benzazepin-6-amine?
The IUPAC name of 3-(4-ethyl-1,3-oxazol-2-yl)-8-methoxy-5-(methyliminomethyl)-4H-imidazo[1,5-a][1]benzazepin-6-amine (CID 170951445) is 3-(4-ethyl-1,3-oxazol-2-yl)-8-methoxy-5-(methyliminomethyl)-4H-imidazo[1,5-a][1]benzazepin-6-amine.
What is the SMILES notation for 3-(4-ethyl-1,3-oxazol-2-yl)-8-methoxy-5-(methyliminomethyl)-4H-imidazo[1,5-a][1]benzazepin-6-amine?
The canonical SMILES for 3-(4-ethyl-1,3-oxazol-2-yl)-8-methoxy-5-(methyliminomethyl)-4H-imidazo[1,5-a][1]benzazepin-6-amine is CCc1coc(-c2ncn3c2CC(/C=N/C)=C(N)c2cc(OC)ccc2-3)n1.
What is the InChIKey of 3-(4-ethyl-1,3-oxazol-2-yl)-8-methoxy-5-(methyliminomethyl)-4H-imidazo[1,5-a][1]benzazepin-6-amine?
The InChIKey is VWVMRLSMJSDVCD-LSFURLLWSA-N. The full InChI is InChI=1S/C20H21N5O2/c1-4-13-10-27-20(24-13)19-17-7-12(9-22-2)18(21)15-8-14(26-3)5-6-16(15)25(17)11-23-19/h5-6,8-11H,4,7,21H2,1-3H3/b22-9+.
What are the key properties of 3-(4-ethyl-1,3-oxazol-2-yl)-8-methoxy-5-(methyliminomethyl)-4H-imidazo[1,5-a][1]benzazepin-6-amine?
3-(4-ethyl-1,3-oxazol-2-yl)-8-methoxy-5-(methyliminomethyl)-4H-imidazo[1,5-a][1]benzazepin-6-amine has a molecular weight of 363.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-1,3-oxazol-2-yl)-8-methoxy-5-(methyliminomethyl)-4H-imidazo[1,5-a][1]benzazepin-6-amine is sourced from PubChem (CID 170951445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).