5-tert-butylimino-6-phenylquinazolino[2,3-a]phthalazin-8-one

C25H22N4O — CID 102100633

IUPAC5-tert-butylimino-6-phenylquinazolino[2,3-a]phthalazin-8-one
SMILESCC(C)(C)/N=c1\c2ccccc2c2nc3ccccc3c(=O)n2n1-c1ccccc1
InChIInChI=1S/C25H22N4O/c1-25(2,3)27-23-19-14-8-7-13-18(19)22-26-21-16-10-9-15-20(21)24(30)29(22)28(23)17-11-5-4-6-12-17/h4-16H,1-3H3/b27-23+
InChIKeyBSFFYVIYBXZNGZ-SLEBQGDGSA-N
MW394.48 g/mol
LogP4.49
Rot. Bonds1

About 5-tert-butylimino-6-phenylquinazolino[2,3-a]phthalazin-8-one

5-tert-butylimino-6-phenylquinazolino[2,3-a]phthalazin-8-one (PubChem CID 102100633) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-tert-butylimino-6-phenylquinazolino[2,3-a]phthalazin-8-one.

Molecular Properties

Compound Name5-tert-butylimino-6-phenylquinazolino[2,3-a]phthalazin-8-one
PubChem CID102100633
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name5-tert-butylimino-6-phenylquinazolino[2,3-a]phthalazin-8-one
SMILESCC(C)(C)/N=c1\c2ccccc2c2nc3ccccc3c(=O)n2n1-c1ccccc1
InChIInChI=1S/C25H22N4O/c1-25(2,3)27-23-19-14-8-7-13-18(19)22-26-21-16-10-9-15-20(21)24(30)29(22)28(23)17-11-5-4-6-12-17/h4-16H,1-3H3/b27-23+
InChIKeyBSFFYVIYBXZNGZ-SLEBQGDGSA-N
XLogP4.49
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-phenylindazolo[3,2-b]quinazolin-7-one
CID 57338719
11-phenyl-5,7-dioxa-11,12,20-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),9,14,16,18-heptaen-13-one
CID 71722413
8-methyl-5-phenylindazolo[3,2-b]quinazolin-7-one
CID 102226681
9-methoxy-5-phenylindazolo[3,2-b]quinazolin-7-one
CID 86304179
10-chloro-5-phenylquinazolino[3,2-b]cinnoline-7,13-dione
CID 132500625
3-(9-phenylcarbazol-3-yl)quinazolino[3,2-f]phenanthridin-14-one
CID 164913455
2-ethyl-3-phenylquinazolin-4-one
CID 719985
2-amino-3-(4-methoxyphenyl)quinazolin-4-one
CID 71652488
3-bromoquinazolino[3,2-f]phenanthridin-14-one
CID 164913573
3-ethyl-4-oxoquinazoline-2-carbonitrile
CID 10655605
2-methyl-3-pyrrol-1-ylquinazolin-4-one
CID 15619789
3-amino-2-(2-hydroxy-2-phenylpropyl)quinazolin-4-one
CID 10541902

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylimino-6-phenylquinazolino[2,3-a]phthalazin-8-one?
The IUPAC name of 5-tert-butylimino-6-phenylquinazolino[2,3-a]phthalazin-8-one (CID 102100633) is 5-tert-butylimino-6-phenylquinazolino[2,3-a]phthalazin-8-one.
What is the SMILES notation for 5-tert-butylimino-6-phenylquinazolino[2,3-a]phthalazin-8-one?
The canonical SMILES for 5-tert-butylimino-6-phenylquinazolino[2,3-a]phthalazin-8-one is CC(C)(C)/N=c1\c2ccccc2c2nc3ccccc3c(=O)n2n1-c1ccccc1.
What is the InChIKey of 5-tert-butylimino-6-phenylquinazolino[2,3-a]phthalazin-8-one?
The InChIKey is BSFFYVIYBXZNGZ-SLEBQGDGSA-N. The full InChI is InChI=1S/C25H22N4O/c1-25(2,3)27-23-19-14-8-7-13-18(19)22-26-21-16-10-9-15-20(21)24(30)29(22)28(23)17-11-5-4-6-12-17/h4-16H,1-3H3/b27-23+.
What are the key properties of 5-tert-butylimino-6-phenylquinazolino[2,3-a]phthalazin-8-one?
5-tert-butylimino-6-phenylquinazolino[2,3-a]phthalazin-8-one has a molecular weight of 394.48 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylimino-6-phenylquinazolino[2,3-a]phthalazin-8-one is sourced from PubChem (CID 102100633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).