1-[8-methoxy-6-[2-(phenoxymethylamino)hydrazinyl]-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]propan-1-one

C22H24N6O3 — CID 166956321

IUPAC1-[8-methoxy-6-[2-(phenoxymethylamino)hydrazinyl]-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]propan-1-one
SMILESCCC(=O)c1ncn2c1CN=C(NNNCOc1ccccc1)c1cc(OC)ccc1-2
InChIInChI=1S/C22H24N6O3/c1-3-20(29)21-19-12-23-22(26-27-25-14-31-15-7-5-4-6-8-15)17-11-16(30-2)9-10-18(17)28(19)13-24-21/h4-11,13,25,27H,3,12,14H2,1-2H3,(H,23,26)
InChIKeyILUIZAPIBMDTGW-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.37
Rot. Bonds8

About 1-[8-methoxy-6-[2-(phenoxymethylamino)hydrazinyl]-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]propan-1-one

1-[8-methoxy-6-[2-(phenoxymethylamino)hydrazinyl]-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]propan-1-one (PubChem CID 166956321) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-[8-methoxy-6-[2-(phenoxymethylamino)hydrazinyl]-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[8-methoxy-6-[2-(phenoxymethylamino)hydrazinyl]-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]propan-1-one
PubChem CID166956321
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name1-[8-methoxy-6-[2-(phenoxymethylamino)hydrazinyl]-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]propan-1-one
SMILESCCC(=O)c1ncn2c1CN=C(NNNCOc1ccccc1)c1cc(OC)ccc1-2
InChIInChI=1S/C22H24N6O3/c1-3-20(29)21-19-12-23-22(26-27-25-14-31-15-7-5-4-6-8-15)17-11-16(30-2)9-10-18(17)28(19)13-24-21/h4-11,13,25,27H,3,12,14H2,1-2H3,(H,23,26)
InChIKeyILUIZAPIBMDTGW-UHFFFAOYSA-N
XLogP2.37
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 53465604
ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 71207698
1-(15-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)propan-1-one
CID 11529732
ethyl 9-[(4-fluorophenoxy)methyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
CID 118177911
9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate
CID 118178263
ethyl 9-[[4-(dimethylamino)phenyl]methyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
CID 10161563
ethyl (5Z)-6-amino-5-[1-amino-2-(diethylamino)ethylidene]-8-methoxy-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carboxylate
CID 166956254
15-methoxy-9-[(7-methoxy-1H-indol-3-yl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid
CID 70009153
2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 21065277
methyl 5-amino-1-(4-methoxy-2-methylphenyl)imidazole-4-carboxylate
CID 103545395
8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439725
6-pyridin-2-yl-8-sulfanyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
CID 70885334

Frequently Asked Questions

What is the IUPAC name of 1-[8-methoxy-6-[2-(phenoxymethylamino)hydrazinyl]-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]propan-1-one?
The IUPAC name of 1-[8-methoxy-6-[2-(phenoxymethylamino)hydrazinyl]-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]propan-1-one (CID 166956321) is 1-[8-methoxy-6-[2-(phenoxymethylamino)hydrazinyl]-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]propan-1-one.
What is the SMILES notation for 1-[8-methoxy-6-[2-(phenoxymethylamino)hydrazinyl]-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]propan-1-one?
The canonical SMILES for 1-[8-methoxy-6-[2-(phenoxymethylamino)hydrazinyl]-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]propan-1-one is CCC(=O)c1ncn2c1CN=C(NNNCOc1ccccc1)c1cc(OC)ccc1-2.
What is the InChIKey of 1-[8-methoxy-6-[2-(phenoxymethylamino)hydrazinyl]-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]propan-1-one?
The InChIKey is ILUIZAPIBMDTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-3-20(29)21-19-12-23-22(26-27-25-14-31-15-7-5-4-6-8-15)17-11-16(30-2)9-10-18(17)28(19)13-24-21/h4-11,13,25,27H,3,12,14H2,1-2H3,(H,23,26).
What are the key properties of 1-[8-methoxy-6-[2-(phenoxymethylamino)hydrazinyl]-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]propan-1-one?
1-[8-methoxy-6-[2-(phenoxymethylamino)hydrazinyl]-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]propan-1-one has a molecular weight of 420.47 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-methoxy-6-[2-(phenoxymethylamino)hydrazinyl]-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]propan-1-one is sourced from PubChem (CID 166956321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).