formic acid;8-[(3-methoxyphenyl)methyl]-1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

C21H28N6O5 — CID 155876825

IUPACformic acid;8-[(3-methoxyphenyl)methyl]-1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCOc1cccc(CN2CCCn3cnc(Cn4nncc4C)c3C2)c1.O=CO.O=CO
InChIInChI=1S/C19H24N6O.2CH2O2/c1-15-10-21-22-25(15)12-18-19-13-23(7-4-8-24(19)14-20-18)11-16-5-3-6-17(9-16)26-2;2*2-1-3/h3,5-6,9-10,14H,4,7-8,11-13H2,1-2H3;2*1H,(H,2,3)
InChIKeySKEKPMICMRIRPV-UHFFFAOYSA-N
MW444.49 g/mol
LogP1.65
Rot. Bonds5

About formic acid;8-[(3-methoxyphenyl)methyl]-1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine

formic acid;8-[(3-methoxyphenyl)methyl]-1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (PubChem CID 155876825) has the molecular formula C21H28N6O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is formic acid;8-[(3-methoxyphenyl)methyl]-1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Nameformic acid;8-[(3-methoxyphenyl)methyl]-1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
PubChem CID155876825
Molecular FormulaC21H28N6O5
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Nameformic acid;8-[(3-methoxyphenyl)methyl]-1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
SMILESCOc1cccc(CN2CCCn3cnc(Cn4nncc4C)c3C2)c1.O=CO.O=CO
InChIInChI=1S/C19H24N6O.2CH2O2/c1-15-10-21-22-25(15)12-18-19-13-23(7-4-8-24(19)14-20-18)11-16-5-3-6-17(9-16)26-2;2*2-1-3/h3,5-6,9-10,14H,4,7-8,11-13H2,1-2H3;2*1H,(H,2,3)
InChIKeySKEKPMICMRIRPV-UHFFFAOYSA-N
XLogP1.65
TPSA135.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-[(1-ethylpyrazol-4-yl)methyl]-1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 155873761
8-[(3,4-difluorophenyl)methyl]-1-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 155871319
3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43251514
1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295044
2-[[8-[(4-methoxyphenyl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanol;2,2,2-trifluoroacetic acid
CID 155853518
1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 23363898
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 19323314
5-[(3-methoxyphenyl)methyl]-3-(piperidin-1-ylmethyl)-1-propan-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole
CID 155877755
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
N-ethyl-1,5-bis[(3-methoxyphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 26137652
1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 17367073
[4-[(2,6-dimethylphenoxy)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19323232

Frequently Asked Questions

What is the IUPAC name of formic acid;8-[(3-methoxyphenyl)methyl]-1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The IUPAC name of formic acid;8-[(3-methoxyphenyl)methyl]-1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine (CID 155876825) is formic acid;8-[(3-methoxyphenyl)methyl]-1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine.
What is the SMILES notation for formic acid;8-[(3-methoxyphenyl)methyl]-1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The canonical SMILES for formic acid;8-[(3-methoxyphenyl)methyl]-1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is COc1cccc(CN2CCCn3cnc(Cn4nncc4C)c3C2)c1.O=CO.O=CO.
What is the InChIKey of formic acid;8-[(3-methoxyphenyl)methyl]-1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
The InChIKey is SKEKPMICMRIRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O.2CH2O2/c1-15-10-21-22-25(15)12-18-19-13-23(7-4-8-24(19)14-20-18)11-16-5-3-6-17(9-16)26-2;2*2-1-3/h3,5-6,9-10,14H,4,7-8,11-13H2,1-2H3;2*1H,(H,2,3).
What are the key properties of formic acid;8-[(3-methoxyphenyl)methyl]-1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine?
formic acid;8-[(3-methoxyphenyl)methyl]-1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine has a molecular weight of 444.49 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;8-[(3-methoxyphenyl)methyl]-1-[(5-methyltriazol-1-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine is sourced from PubChem (CID 155876825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).