[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone

C27H32N4O2 — CID 55919334

IUPAC[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
SMILESCOc1ccc(N2CCCN(C(=O)c3nn(-c4ccccc4)c4c3CCCCC4)CC2)cc1
InChIInChI=1S/C27H32N4O2/c1-33-23-15-13-21(14-16-23)29-17-8-18-30(20-19-29)27(32)26-24-11-6-3-7-12-25(24)31(28-26)22-9-4-2-5-10-22/h2,4-5,9-10,13-16H,3,6-8,11-12,17-20H2,1H3
InChIKeyZTQPWEPQFOFXPU-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.50
Rot. Bonds4

About [4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone

[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone (PubChem CID 55919334) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
PubChem CID55919334
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
SMILESCOc1ccc(N2CCCN(C(=O)c3nn(-c4ccccc4)c4c3CCCCC4)CC2)cc1
InChIInChI=1S/C27H32N4O2/c1-33-23-15-13-21(14-16-23)29-17-8-18-30(20-19-29)27(32)26-24-11-6-3-7-12-25(24)31(28-26)22-9-4-2-5-10-22/h2,4-5,9-10,13-16H,3,6-8,11-12,17-20H2,1H3
InChIKeyZTQPWEPQFOFXPU-UHFFFAOYSA-N
XLogP4.50
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55839656
(1,5-diphenyl-1,2,4-triazol-3-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918131
[4-(4-methoxyphenyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 110389062
2,2-dimethyl-1-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]propan-1-one
CID 55774855
(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 16622795
(4-hydroxypiperidin-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
CID 110895194
phenyl-[4-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 46680389
1-[4-[1-(4-methoxyphenyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 171350499
[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 16599689
[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78893088
(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9327914
[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 55486864

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone?
The IUPAC name of [4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone (CID 55919334) is [4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone?
The canonical SMILES for [4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone is COc1ccc(N2CCCN(C(=O)c3nn(-c4ccccc4)c4c3CCCCC4)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone?
The InChIKey is ZTQPWEPQFOFXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-33-23-15-13-21(14-16-23)29-17-8-18-30(20-19-29)27(32)26-24-11-6-3-7-12-25(24)31(28-26)22-9-4-2-5-10-22/h2,4-5,9-10,13-16H,3,6-8,11-12,17-20H2,1H3.
What are the key properties of [4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone?
[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone has a molecular weight of 444.58 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone is sourced from PubChem (CID 55919334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).