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

C24H23ClFN5O — CID 59489768

IUPACN-(3-chloro-4-fluorophenyl)-2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-carboxamide
SMILESCNc1ncc2c(n1)-c1ccccc1C1(CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC1)C2
InChIInChI=1S/C24H23ClFN5O/c1-27-22-28-14-15-13-24(18-5-3-2-4-17(18)21(15)30-22)8-10-31(11-9-24)23(32)29-16-6-7-20(26)19(25)12-16/h2-7,12,14H,8-11,13H2,1H3,(H,29,32)(H,27,28,30)
InChIKeyZAGDPSXSESYXJN-UHFFFAOYSA-N
MW451.93 g/mol
LogP5.10
Rot. Bonds2

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

N-(3-chloro-4-fluorophenyl)-2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-carboxamide (PubChem CID 59489768) has the molecular formula C24H23ClFN5O and a molecular weight of 451.93 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-carboxamide
PubChem CID59489768
Molecular FormulaC24H23ClFN5O
Molecular Weight451.93 g/mol
Exact Mass451.16
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-carboxamide
SMILESCNc1ncc2c(n1)-c1ccccc1C1(CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC1)C2
InChIInChI=1S/C24H23ClFN5O/c1-27-22-28-14-15-13-24(18-5-3-2-4-17(18)21(15)30-22)8-10-31(11-9-24)23(32)29-16-6-7-20(26)19(25)12-16/h2-7,12,14H,8-11,13H2,1H3,(H,29,32)(H,27,28,30)
InChIKeyZAGDPSXSESYXJN-UHFFFAOYSA-N
XLogP5.10
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.93
LogP ≤ 55.10
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)-2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-carboxamide (CID 59489768) is N-(3-chloro-4-fluorophenyl)-2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-carboxamide is CNc1ncc2c(n1)-c1ccccc1C1(CCN(C(=O)Nc3ccc(F)c(Cl)c3)CC1)C2.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-carboxamide?
The InChIKey is ZAGDPSXSESYXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O/c1-27-22-28-14-15-13-24(18-5-3-2-4-17(18)21(15)30-22)8-10-31(11-9-24)23(32)29-16-6-7-20(26)19(25)12-16/h2-7,12,14H,8-11,13H2,1H3,(H,29,32)(H,27,28,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-carboxamide has a molecular weight of 451.93 g/mol, XLogP of 5.10, 2 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)-2-(methylamino)spiro[5H-benzo[h]quinazoline-6,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 59489768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).