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

C23H22ClFN4 — CID 59489601

IUPACN-[(3-chloro-4-fluorophenyl)methyl]spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine
SMILESFc1ccc(CNc2ncc3c(n2)-c2ccccc2C2(CCNCC2)C3)cc1Cl
InChIInChI=1S/C23H22ClFN4/c24-19-11-15(5-6-20(19)25)13-27-22-28-14-16-12-23(7-9-26-10-8-23)18-4-2-1-3-17(18)21(16)29-22/h1-6,11,14,26H,7-10,12-13H2,(H,27,28,29)
InChIKeyQTYAJKVGDXQYID-UHFFFAOYSA-N
MW408.91 g/mol
LogP4.73
Rot. Bonds3

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

N-[(3-chloro-4-fluorophenyl)methyl]spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine (PubChem CID 59489601) has the molecular formula C23H22ClFN4 and a molecular weight of 408.91 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine
PubChem CID59489601
Molecular FormulaC23H22ClFN4
Molecular Weight408.91 g/mol
Exact Mass408.15
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine
SMILESFc1ccc(CNc2ncc3c(n2)-c2ccccc2C2(CCNCC2)C3)cc1Cl
InChIInChI=1S/C23H22ClFN4/c24-19-11-15(5-6-20(19)25)13-27-22-28-14-16-12-23(7-9-26-10-8-23)18-4-2-1-3-17(18)21(16)29-22/h1-6,11,14,26H,7-10,12-13H2,(H,27,28,29)
InChIKeyQTYAJKVGDXQYID-UHFFFAOYSA-N
XLogP4.73
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine (CID 59489601) is N-[(3-chloro-4-fluorophenyl)methyl]spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine is Fc1ccc(CNc2ncc3c(n2)-c2ccccc2C2(CCNCC2)C3)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine?
The InChIKey is QTYAJKVGDXQYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4/c24-19-11-15(5-6-20(19)25)13-27-22-28-14-16-12-23(7-9-26-10-8-23)18-4-2-1-3-17(18)21(16)29-22/h1-6,11,14,26H,7-10,12-13H2,(H,27,28,29).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine?
N-[(3-chloro-4-fluorophenyl)methyl]spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine has a molecular weight of 408.91 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-2-amine is sourced from PubChem (CID 59489601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).