7-(cyclopentylmethyl)-4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium

C28H26FN2O+ — CID 148807256

IUPAC7-(cyclopentylmethyl)-4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1c2ccc(CC3CCCC3)cc2nc[n+]1C
InChIInChI=1S/C28H26FN2O/c1-17-7-10-22-21-12-9-20(29)15-25(21)32-28(22)26(17)27-23-11-8-19(13-18-5-3-4-6-18)14-24(23)30-16-31(27)2/h7-12,14-16,18H,3-6,13H2,1-2H3/q+1
InChIKeyQJCCTOVTEZSWQO-UHFFFAOYSA-N
MW425.53 g/mol
LogP6.81
Rot. Bonds3

About 7-(cyclopentylmethyl)-4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium

7-(cyclopentylmethyl)-4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium (PubChem CID 148807256) has the molecular formula C28H26FN2O+ and a molecular weight of 425.53 g/mol. Its IUPAC name is 7-(cyclopentylmethyl)-4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium.

Molecular Properties

Compound Name7-(cyclopentylmethyl)-4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium
PubChem CID148807256
Molecular FormulaC28H26FN2O+
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name7-(cyclopentylmethyl)-4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1c2ccc(CC3CCCC3)cc2nc[n+]1C
InChIInChI=1S/C28H26FN2O/c1-17-7-10-22-21-12-9-20(29)15-25(21)32-28(22)26(17)27-23-11-8-19(13-18-5-3-4-6-18)14-24(23)30-16-31(27)2/h7-12,14-16,18H,3-6,13H2,1-2H3/q+1
InChIKeyQJCCTOVTEZSWQO-UHFFFAOYSA-N
XLogP6.81
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-(cyclopentylmethyl)-4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-Propan-2-ylfuro[3,2-f]quinazoline-1,3-diamine
CID 44523362
2-[4-[[6-(1-Benzofuran-2-yl)quinazolin-4-yl]amino]phenyl]acetonitrile
CID 118341839
2-Cyclopentyl-4-(7-ethoxy-5-fluoroquinazolin-4-yl)benzoic acid
CID 166128259
2-Cyclopentyl-4-(7-ethoxy-6-fluoroquinazolin-4-yl)benzoic acid
CID 172075071
N-[2-(4-dibenzofuran-2-ylphenyl)ethyl]-6-fluoroquinazolin-4-amine
CID 171348837
2-[4-[8-(1-Benzofuran-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine
CID 11327656
7-Fluoro-4-[4-[(3-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-6-(furan-2-yl)quinazoline
CID 54243989
4-(1-benzofuran-6-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
CID 68994932
4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 68996483
4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline
CID 68997099
4-(1-benzofuran-5-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
CID 68997597
4-(1-benzofuran-6-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
CID 68997783

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopentylmethyl)-4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium?
The IUPAC name of 7-(cyclopentylmethyl)-4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium (CID 148807256) is 7-(cyclopentylmethyl)-4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium.
What is the SMILES notation for 7-(cyclopentylmethyl)-4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium?
The canonical SMILES for 7-(cyclopentylmethyl)-4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium is Cc1ccc2c(oc3cc(F)ccc32)c1-c1c2ccc(CC3CCCC3)cc2nc[n+]1C.
What is the InChIKey of 7-(cyclopentylmethyl)-4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium?
The InChIKey is QJCCTOVTEZSWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN2O/c1-17-7-10-22-21-12-9-20(29)15-25(21)32-28(22)26(17)27-23-11-8-19(13-18-5-3-4-6-18)14-24(23)30-16-31(27)2/h7-12,14-16,18H,3-6,13H2,1-2H3/q+1.
What are the key properties of 7-(cyclopentylmethyl)-4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium?
7-(cyclopentylmethyl)-4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium has a molecular weight of 425.53 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopentylmethyl)-4-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium is sourced from PubChem (CID 148807256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).