4-[7-(1H-indol-5-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline

C26H26F3N5 — CID 168924986

IUPAC4-[7-(1H-indol-5-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
SMILESFC(F)(F)Cc1ccc2ncnc(N3CC4(CCN(Cc5ccc6[nH]ccc6c5)CC4)C3)c2c1
InChIInChI=1S/C26H26F3N5/c27-26(28,29)13-18-1-4-23-21(12-18)24(32-17-31-23)34-15-25(16-34)6-9-33(10-7-25)14-19-2-3-22-20(11-19)5-8-30-22/h1-5,8,11-12,17,30H,6-7,9-10,13-16H2
InChIKeyBLVWDTFNPIPROP-UHFFFAOYSA-N
MW465.52 g/mol
LogP5.32
Rot. Bonds4

About 4-[7-(1H-indol-5-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline

4-[7-(1H-indol-5-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline (PubChem CID 168924986) has the molecular formula C26H26F3N5 and a molecular weight of 465.52 g/mol. Its IUPAC name is 4-[7-(1H-indol-5-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline.

Molecular Properties

Compound Name4-[7-(1H-indol-5-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
PubChem CID168924986
Molecular FormulaC26H26F3N5
Molecular Weight465.52 g/mol
Exact Mass465.21
IUPAC Name4-[7-(1H-indol-5-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
SMILESFC(F)(F)Cc1ccc2ncnc(N3CC4(CCN(Cc5ccc6[nH]ccc6c5)CC4)C3)c2c1
InChIInChI=1S/C26H26F3N5/c27-26(28,29)13-18-1-4-23-21(12-18)24(32-17-31-23)34-15-25(16-34)6-9-33(10-7-25)14-19-2-3-22-20(11-19)5-8-30-22/h1-5,8,11-12,17,30H,6-7,9-10,13-16H2
InChIKeyBLVWDTFNPIPROP-UHFFFAOYSA-N
XLogP5.32
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[7-[(4-nitrophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline
CID 168925017
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-[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
(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
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
5-[[6-methyl-2-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-1-(2-piperazin-1-ylpropyl)indole-2-carbonitrile
CID 176729299
N-[4-[[3-[7-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide
CID 168925021
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
6-[[2-[2-(2,2,2-trifluoroethyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1H-indole-2-carboxamide
CID 150063052
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
4-[7-(3H-inden-5-ylmethyl)-2,7-diazaspiro[4.4]nonan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 158243966
5-[[2-(6-ethylquinazolin-4-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-4-methyl-1H-indole-2-carbonitrile
CID 159466009

Frequently Asked Questions

What is the IUPAC name of 4-[7-(1H-indol-5-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline?
The IUPAC name of 4-[7-(1H-indol-5-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline (CID 168924986) is 4-[7-(1H-indol-5-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline.
What is the SMILES notation for 4-[7-(1H-indol-5-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline?
The canonical SMILES for 4-[7-(1H-indol-5-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline is FC(F)(F)Cc1ccc2ncnc(N3CC4(CCN(Cc5ccc6[nH]ccc6c5)CC4)C3)c2c1.
What is the InChIKey of 4-[7-(1H-indol-5-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline?
The InChIKey is BLVWDTFNPIPROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5/c27-26(28,29)13-18-1-4-23-21(12-18)24(32-17-31-23)34-15-25(16-34)6-9-33(10-7-25)14-19-2-3-22-20(11-19)5-8-30-22/h1-5,8,11-12,17,30H,6-7,9-10,13-16H2.
What are the key properties of 4-[7-(1H-indol-5-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline?
4-[7-(1H-indol-5-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline has a molecular weight of 465.52 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1H-indol-5-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]-6-(2,2,2-trifluoroethyl)quinazoline is sourced from PubChem (CID 168924986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).