(4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone

C30H32N4O — CID 46093506

IUPAC(4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(c3nc4ccccc4nc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C30H32N4O/c1-30(2,3)24-16-14-23(15-17-24)29(35)34-19-9-18-33(20-21-34)28-27(22-10-5-4-6-11-22)31-25-12-7-8-13-26(25)32-28/h4-8,10-17H,9,18-21H2,1-3H3
InChIKeyJVMRLCSDVRCJMB-UHFFFAOYSA-N
MW464.61 g/mol
LogP5.95
Rot. Bonds3

About (4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone

(4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 46093506) has the molecular formula C30H32N4O and a molecular weight of 464.61 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
PubChem CID46093506
Molecular FormulaC30H32N4O
Molecular Weight464.61 g/mol
Exact Mass464.26
IUPAC Name(4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCN(c3nc4ccccc4nc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C30H32N4O/c1-30(2,3)24-16-14-23(15-17-24)29(35)34-19-9-18-33(20-21-34)28-27(22-10-5-4-6-11-22)31-25-12-7-8-13-26(25)32-28/h4-8,10-17H,9,18-21H2,1-3H3
InChIKeyJVMRLCSDVRCJMB-UHFFFAOYSA-N
XLogP5.95
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093514
(4-fluorophenyl)-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 46093007
(2-fluorophenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093474
(4-tert-butylphenyl)-(2-phenyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 42786931
(5-fluoro-2-methylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone
CID 46093511
methyl 4-oxo-4-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]butanoate
CID 46093444
[4-(6,7-dimethyl-3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 46093496
2-(4-fluorophenyl)-1-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]ethanone
CID 46093552
(4-tert-butylphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 4667570
[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-[4-(3-phenylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 46093080
[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108741320
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone (CID 46093506) is (4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCCN(c3nc4ccccc4nc3-c3ccccc3)CC2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is JVMRLCSDVRCJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O/c1-30(2,3)24-16-14-23(15-17-24)29(35)34-19-9-18-33(20-21-34)28-27(22-10-5-4-6-11-22)31-25-12-7-8-13-26(25)32-28/h4-8,10-17H,9,18-21H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone?
(4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 464.61 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(3-phenylquinoxalin-2-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 46093506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).