7-(cyclopentylmethyl)-4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methylquinazolin-3-ium

C29H27F2N2O+ — CID 153464349

IUPAC7-(cyclopentylmethyl)-4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methylquinazolin-3-ium
SMILESCc1c(C)c(F)c2c(oc3cc(F)ccc32)c1-c1c2ccc(CC3CCCC3)cc2nc[n+]1C
InChIInChI=1S/C29H27F2N2O/c1-16-17(2)27(31)26-22-11-9-20(30)14-24(22)34-29(26)25(16)28-21-10-8-19(12-18-6-4-5-7-18)13-23(21)32-15-33(28)3/h8-11,13-15,18H,4-7,12H2,1-3H3/q+1
InChIKeyQNJDHCVQDDWZKS-UHFFFAOYSA-N
MW457.54 g/mol
LogP7.25
Rot. Bonds3

About 7-(cyclopentylmethyl)-4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methylquinazolin-3-ium

7-(cyclopentylmethyl)-4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methylquinazolin-3-ium (PubChem CID 153464349) has the molecular formula C29H27F2N2O+ and a molecular weight of 457.54 g/mol. Its IUPAC name is 7-(cyclopentylmethyl)-4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methylquinazolin-3-ium.

Molecular Properties

Compound Name7-(cyclopentylmethyl)-4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methylquinazolin-3-ium
PubChem CID153464349
Molecular FormulaC29H27F2N2O+
Molecular Weight457.54 g/mol
Exact Mass457.21
IUPAC Name7-(cyclopentylmethyl)-4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methylquinazolin-3-ium
SMILESCc1c(C)c(F)c2c(oc3cc(F)ccc32)c1-c1c2ccc(CC3CCCC3)cc2nc[n+]1C
InChIInChI=1S/C29H27F2N2O/c1-16-17(2)27(31)26-22-11-9-20(30)14-24(22)34-29(26)25(16)28-21-10-8-19(12-18-6-4-5-7-18)13-23(21)32-15-33(28)3/h8-11,13-15,18H,4-7,12H2,1-3H3/q+1
InChIKeyQNJDHCVQDDWZKS-UHFFFAOYSA-N
XLogP7.25
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
4-Amino-7-(2,3-dihydro-1-benzofuran-5-yl)quinazoline-6-carboxamide
CID 168299460
N-[2-(4-dibenzofuran-2-ylphenyl)ethyl]-6-fluoroquinazolin-4-amine
CID 171348837
N-[[2-[4-(trifluoromethoxy)phenyl]benzofuran-5-yl]methyl]quinazolin-4-amine
CID 163201781
5-[7-Fluoro-4-[4-phenylmethoxy-3-(trifluoromethyl)phenyl]quinazolin-6-yl]furan-2-carbaldehyde
CID 21952073
7-Fluoro-4-[4-[(3-fluorophenyl)methoxy]-3-(trifluoromethyl)phenyl]-6-(furan-2-yl)quinazoline
CID 54243989
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
4-(1-benzofuran-2-yl)-8-fluoro-2-methyl-7-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline
CID 68999057

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopentylmethyl)-4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methylquinazolin-3-ium?
The IUPAC name of 7-(cyclopentylmethyl)-4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methylquinazolin-3-ium (CID 153464349) is 7-(cyclopentylmethyl)-4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methylquinazolin-3-ium.
What is the SMILES notation for 7-(cyclopentylmethyl)-4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methylquinazolin-3-ium?
The canonical SMILES for 7-(cyclopentylmethyl)-4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methylquinazolin-3-ium is Cc1c(C)c(F)c2c(oc3cc(F)ccc32)c1-c1c2ccc(CC3CCCC3)cc2nc[n+]1C.
What is the InChIKey of 7-(cyclopentylmethyl)-4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methylquinazolin-3-ium?
The InChIKey is QNJDHCVQDDWZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N2O/c1-16-17(2)27(31)26-22-11-9-20(30)14-24(22)34-29(26)25(16)28-21-10-8-19(12-18-6-4-5-7-18)13-23(21)32-15-33(28)3/h8-11,13-15,18H,4-7,12H2,1-3H3/q+1.
What are the key properties of 7-(cyclopentylmethyl)-4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methylquinazolin-3-ium?
7-(cyclopentylmethyl)-4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methylquinazolin-3-ium has a molecular weight of 457.54 g/mol, XLogP of 7.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopentylmethyl)-4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methylquinazolin-3-ium is sourced from PubChem (CID 153464349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).