2-chloro-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one

C21H18ClF3N6O — CID 170650173

IUPAC2-chloro-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one
SMILESCN1C(=O)CN(Cc2ccc3c(c2)CCCn2cc(C(F)(F)F)nc2-3)c2nc(Cl)ncc21
InChIInChI=1S/C21H18ClF3N6O/c1-29-15-8-26-20(22)28-19(15)31(11-17(29)32)9-12-4-5-14-13(7-12)3-2-6-30-10-16(21(23,24)25)27-18(14)30/h4-5,7-8,10H,2-3,6,9,11H2,1H3
InChIKeyIBTGNRXBPTZZEK-UHFFFAOYSA-N
MW462.86 g/mol
LogP3.94
Rot. Bonds2

About 2-chloro-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one

2-chloro-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one (PubChem CID 170650173) has the molecular formula C21H18ClF3N6O and a molecular weight of 462.86 g/mol. Its IUPAC name is 2-chloro-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one.

Molecular Properties

Compound Name2-chloro-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one
PubChem CID170650173
Molecular FormulaC21H18ClF3N6O
Molecular Weight462.86 g/mol
Exact Mass462.12
IUPAC Name2-chloro-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one
SMILESCN1C(=O)CN(Cc2ccc3c(c2)CCCn2cc(C(F)(F)F)nc2-3)c2nc(Cl)ncc21
InChIInChI=1S/C21H18ClF3N6O/c1-29-15-8-26-20(22)28-19(15)31(11-17(29)32)9-12-4-5-14-13(7-12)3-2-6-30-10-16(21(23,24)25)27-18(14)30/h4-5,7-8,10H,2-3,6,9,11H2,1H3
InChIKeyIBTGNRXBPTZZEK-UHFFFAOYSA-N
XLogP3.94
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.86
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-chloro-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one with MolForge

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Related Compounds

2-(4-chloro-1-cyclopropylpyrazol-5-yl)-5-cyclopropyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one
CID 175612693
2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-5-cyclopropyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one
CID 175612691
2-(4-chloro-1-propan-2-ylpyrazol-5-yl)-8-[[11-fluoro-2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one
CID 175612656
5-cyclopropyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one
CID 170650165
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridine-6-thione
CID 170781204
2-chloro-8-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazine
CID 170095250
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-[[2-(1,1-difluoroethyl)-7,7-difluoro-5,6-dihydroimidazo[2,1-a][2]benzazepin-9-yl]methyl]-5-methyl-7H-pteridin-6-one
CID 175612084
2-chloro-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6,7-dihydro-5H-pteridine
CID 170707534
1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
CID 167753380
2-chloro-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7,8-dihydropurine
CID 162572422
2-(trifluoromethyl)-5,6-dihydroimidazo[2,1-a]isoquinoline-8-carboxylic acid
CID 175566712
2-chloro-7,7-difluoro-9-[(4-methoxyphenyl)methyl]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 86637523

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one?
The IUPAC name of 2-chloro-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one (CID 170650173) is 2-chloro-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one.
What is the SMILES notation for 2-chloro-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one?
The canonical SMILES for 2-chloro-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one is CN1C(=O)CN(Cc2ccc3c(c2)CCCn2cc(C(F)(F)F)nc2-3)c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one?
The InChIKey is IBTGNRXBPTZZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N6O/c1-29-15-8-26-20(22)28-19(15)31(11-17(29)32)9-12-4-5-14-13(7-12)3-2-6-30-10-16(21(23,24)25)27-18(14)30/h4-5,7-8,10H,2-3,6,9,11H2,1H3.
What are the key properties of 2-chloro-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one?
2-chloro-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one has a molecular weight of 462.86 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-8-[[2-(trifluoromethyl)-6,7-dihydro-5H-imidazo[2,1-a][2]benzazepin-9-yl]methyl]-7H-pteridin-6-one is sourced from PubChem (CID 170650173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).