4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline

C24H24F3N5O2 — CID 168925017

IUPAC4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
SMILESO=[N+]([O-])c1ccc(CN2CCC3(CC2)CN(c2ncnc4ccc(CC(F)(F)F)cc24)C3)cc1
InChIInChI=1S/C24H24F3N5O2/c25-24(26,27)12-18-3-6-21-20(11-18)22(29-16-28-21)31-14-23(15-31)7-9-30(10-8-23)13-17-1-4-19(5-2-17)32(33)34/h1-6,11,16H,7-10,12-15H2
InChIKeyFQORTLGBDBHINX-UHFFFAOYSA-N
MW471.48 g/mol
LogP4.75
Rot. Bonds5

About 4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline

4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline (PubChem CID 168925017) has the molecular formula C24H24F3N5O2 and a molecular weight of 471.48 g/mol. Its IUPAC name is 4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline.

Molecular Properties

Compound Name4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
PubChem CID168925017
Molecular FormulaC24H24F3N5O2
Molecular Weight471.48 g/mol
Exact Mass471.19
IUPAC Name4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
SMILESO=[N+]([O-])c1ccc(CN2CCC3(CC2)CN(c2ncnc4ccc(CC(F)(F)F)cc24)C3)cc1
InChIInChI=1S/C24H24F3N5O2/c25-24(26,27)12-18-3-6-21-20(11-18)22(29-16-28-21)31-14-23(15-31)7-9-30(10-8-23)13-17-1-4-19(5-2-17)32(33)34/h1-6,11,16H,7-10,12-15H2
InChIKeyFQORTLGBDBHINX-UHFFFAOYSA-N
XLogP4.75
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[7-(1H-indol-5-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
CID 168924986
4-[7-[(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
CID 168925044
4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1H-indole-2-carbonitrile;hydrochloride
CID 175892790
4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline
CID 3155791
N-[4-[[3-[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide
CID 168925021
(8R)-6-(2-methoxyethyl)-3,3-dioxo-13-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-2-oxa-3λ6-thia-6-azabicyclo[9.4.0]pentadeca-1(11),12,14-trien-8-ol
CID 176646556
1-[2-(4-ethylsulfinylpiperazin-1-yl)propyl]-4-methyl-5-[[2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]indole-2-carbonitrile
CID 176734128
4-[7-[(1-methylindol-6-yl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 150092643
N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]aniline
CID 129301536
N,N,4-trimethyl-1-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 126830526
3,3-difluoro-1-[(4-nitrophenyl)methyl]pyrrolidine
CID 59410316
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline?
The IUPAC name of 4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline (CID 168925017) is 4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline.
What is the SMILES notation for 4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline?
The canonical SMILES for 4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline is O=[N+]([O-])c1ccc(CN2CCC3(CC2)CN(c2ncnc4ccc(CC(F)(F)F)cc24)C3)cc1.
What is the InChIKey of 4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline?
The InChIKey is FQORTLGBDBHINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2/c25-24(26,27)12-18-3-6-21-20(11-18)22(29-16-28-21)31-14-23(15-31)7-9-30(10-8-23)13-17-1-4-19(5-2-17)32(33)34/h1-6,11,16H,7-10,12-15H2.
What are the key properties of 4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline?
4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline has a molecular weight of 471.48 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline is sourced from PubChem (CID 168925017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).