1'-[(3-chloro-4-fluorophenyl)methyl]-N-methylspiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine

C24H24ClFN4 — CID 59489801

IUPAC1'-[(3-chloro-4-fluorophenyl)methyl]-N-methylspiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine
SMILESCNc1ncc2c(n1)-c1ccccc1C1(CCN(Cc3ccc(F)c(Cl)c3)CC1)C2
InChIInChI=1S/C24H24ClFN4/c1-27-23-28-14-17-13-24(19-5-3-2-4-18(19)22(17)29-23)8-10-30(11-9-24)15-16-6-7-21(26)20(25)12-16/h2-7,12,14H,8-11,13,15H2,1H3,(H,27,28,29)
InChIKeyXZRZRJXPEICEKL-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.07
Rot. Bonds3

About 1'-[(3-chloro-4-fluorophenyl)methyl]-N-methylspiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine

1'-[(3-chloro-4-fluorophenyl)methyl]-N-methylspiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine (PubChem CID 59489801) has the molecular formula C24H24ClFN4 and a molecular weight of 422.94 g/mol. Its IUPAC name is 1'-[(3-chloro-4-fluorophenyl)methyl]-N-methylspiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine.

Molecular Properties

Compound Name1'-[(3-chloro-4-fluorophenyl)methyl]-N-methylspiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine
PubChem CID59489801
Molecular FormulaC24H24ClFN4
Molecular Weight422.94 g/mol
Exact Mass422.17
IUPAC Name1'-[(3-chloro-4-fluorophenyl)methyl]-N-methylspiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine
SMILESCNc1ncc2c(n1)-c1ccccc1C1(CCN(Cc3ccc(F)c(Cl)c3)CC1)C2
InChIInChI=1S/C24H24ClFN4/c1-27-23-28-14-17-13-24(19-5-3-2-4-18(19)22(17)29-23)8-10-30(11-9-24)15-16-6-7-21(26)20(25)12-16/h2-7,12,14H,8-11,13,15H2,1H3,(H,27,28,29)
InChIKeyXZRZRJXPEICEKL-UHFFFAOYSA-N
XLogP5.07
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[(3-chloro-4-fluorophenyl)methyl]-N-methylspiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine?
The IUPAC name of 1'-[(3-chloro-4-fluorophenyl)methyl]-N-methylspiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine (CID 59489801) is 1'-[(3-chloro-4-fluorophenyl)methyl]-N-methylspiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine.
What is the SMILES notation for 1'-[(3-chloro-4-fluorophenyl)methyl]-N-methylspiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine?
The canonical SMILES for 1'-[(3-chloro-4-fluorophenyl)methyl]-N-methylspiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine is CNc1ncc2c(n1)-c1ccccc1C1(CCN(Cc3ccc(F)c(Cl)c3)CC1)C2.
What is the InChIKey of 1'-[(3-chloro-4-fluorophenyl)methyl]-N-methylspiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine?
The InChIKey is XZRZRJXPEICEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4/c1-27-23-28-14-17-13-24(19-5-3-2-4-18(19)22(17)29-23)8-10-30(11-9-24)15-16-6-7-21(26)20(25)12-16/h2-7,12,14H,8-11,13,15H2,1H3,(H,27,28,29).
What are the key properties of 1'-[(3-chloro-4-fluorophenyl)methyl]-N-methylspiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine?
1'-[(3-chloro-4-fluorophenyl)methyl]-N-methylspiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine has a molecular weight of 422.94 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3-chloro-4-fluorophenyl)methyl]-N-methylspiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine is sourced from PubChem (CID 59489801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).