2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)

C24H27F9N4O7S — CID 118747012

IUPAC2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCN(CC3CCOC3)Cc3cccnc32)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.3C2HF3O2/c1-14-20-17(13-24-14)11-22-7-6-21(9-15-4-8-23-12-15)10-16-3-2-5-19-18(16)22;3*3-2(4,5)1(6)7/h2-3,5,13,15H,4,6-12H2,1H3;3*(H,6,7)
InChIKeyGBVRXMDMEWQEID-UHFFFAOYSA-N
MW686.55 g/mol
LogP4.61
Rot. Bonds4

About 2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)

2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747012) has the molecular formula C24H27F9N4O7S and a molecular weight of 686.55 g/mol. Its IUPAC name is 2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747012
Molecular FormulaC24H27F9N4O7S
Molecular Weight686.55 g/mol
Exact Mass686.15
IUPAC Name2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCN(CC3CCOC3)Cc3cccnc32)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.3C2HF3O2/c1-14-20-17(13-24-14)11-22-7-6-21(9-15-4-8-23-12-15)10-16-3-2-5-19-18(16)22;3*3-2(4,5)1(6)7/h2-3,5,13,15H,4,6-12H2,1H3;3*(H,6,7)
InChIKeyGBVRXMDMEWQEID-UHFFFAOYSA-N
XLogP4.61
TPSA153.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.55
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole
CID 118745690
10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 118746212
2-methyl-4-[[4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole
CID 118747009
2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole
CID 118747013
2-Pyridin-2-yl-10-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118745589
2-methyl-4-[[8-methyl-4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745689
2-Methyl-4-[(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118746014
10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746211
2-Methyl-4-[(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118746671
[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(1,3-thiazol-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 118746738
2-methyl-4-[[4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 118747008
N,N-dimethyl-2-[4-(1,3-thiazol-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 118747052

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (CID 118747012) is 2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCN(CC3CCOC3)Cc3cccnc32)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is GBVRXMDMEWQEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.3C2HF3O2/c1-14-20-17(13-24-14)11-22-7-6-21(9-15-4-8-23-12-15)10-16-3-2-5-19-18(16)22;3*3-2(4,5)1(6)7/h2-3,5,13,15H,4,6-12H2,1H3;3*(H,6,7).
What are the key properties of 2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?
2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 686.55 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-(oxolan-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).