(3-chloro-4-fluorophenyl)-[2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-yl]methanone

C24H22ClFN4O — CID 59489764

IUPAC(3-chloro-4-fluorophenyl)-[2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-yl]methanone
SMILESCNc1ncc2c(n1)-c1ccccc1C1(CCN(C(=O)c3ccc(F)c(Cl)c3)CC1)C2
InChIInChI=1S/C24H22ClFN4O/c1-27-23-28-14-16-13-24(18-5-3-2-4-17(18)21(16)29-23)8-10-30(11-9-24)22(31)15-6-7-20(26)19(25)12-15/h2-7,12,14H,8-11,13H2,1H3,(H,27,28,29)
InChIKeySUXWATGQXGBYAG-UHFFFAOYSA-N
MW436.92 g/mol
LogP4.71
Rot. Bonds2

About (3-chloro-4-fluorophenyl)-[2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-yl]methanone

(3-chloro-4-fluorophenyl)-[2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-yl]methanone (PubChem CID 59489764) has the molecular formula C24H22ClFN4O and a molecular weight of 436.92 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-yl]methanone
PubChem CID59489764
Molecular FormulaC24H22ClFN4O
Molecular Weight436.92 g/mol
Exact Mass436.15
IUPAC Name(3-chloro-4-fluorophenyl)-[2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-yl]methanone
SMILESCNc1ncc2c(n1)-c1ccccc1C1(CCN(C(=O)c3ccc(F)c(Cl)c3)CC1)C2
InChIInChI=1S/C24H22ClFN4O/c1-27-23-28-14-16-13-24(18-5-3-2-4-17(18)21(16)29-23)8-10-30(11-9-24)22(31)15-6-7-20(26)19(25)12-15/h2-7,12,14H,8-11,13H2,1H3,(H,27,28,29)
InChIKeySUXWATGQXGBYAG-UHFFFAOYSA-N
XLogP4.71
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-yl]methanone (CID 59489764) is (3-chloro-4-fluorophenyl)-[2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-yl]methanone is CNc1ncc2c(n1)-c1ccccc1C1(CCN(C(=O)c3ccc(F)c(Cl)c3)CC1)C2.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-yl]methanone?
The InChIKey is SUXWATGQXGBYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O/c1-27-23-28-14-16-13-24(18-5-3-2-4-17(18)21(16)29-23)8-10-30(11-9-24)22(31)15-6-7-20(26)19(25)12-15/h2-7,12,14H,8-11,13H2,1H3,(H,27,28,29).
What are the key properties of (3-chloro-4-fluorophenyl)-[2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-yl]methanone?
(3-chloro-4-fluorophenyl)-[2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-yl]methanone has a molecular weight of 436.92 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 59489764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).