4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)

C22H23F9N4O7 — CID 155844429

IUPAC4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
SMILESCOc1ncccc1CN1CCN(C)c2ncccc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O.3C2HF3O2/c1-19-9-10-20(11-13-5-3-7-17-15(13)19)12-14-6-4-8-18-16(14)21-2;3*3-2(4,5)1(6)7/h3-8H,9-12H2,1-2H3;3*(H,6,7)
InChIKeyWMNMKQDIHCSBTR-UHFFFAOYSA-N
MW626.43 g/mol
LogP3.84
Rot. Bonds3

About 4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)

4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155844429) has the molecular formula C22H23F9N4O7 and a molecular weight of 626.43 g/mol. Its IUPAC name is 4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155844429
Molecular FormulaC22H23F9N4O7
Molecular Weight626.43 g/mol
Exact Mass626.14
IUPAC Name4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)
SMILESCOc1ncccc1CN1CCN(C)c2ncccc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O.3C2HF3O2/c1-19-9-10-20(11-13-5-3-7-17-15(13)19)12-14-6-4-8-18-16(14)21-2;3*3-2(4,5)1(6)7/h3-8H,9-12H2,1-2H3;3*(H,6,7)
InChIKeyWMNMKQDIHCSBTR-UHFFFAOYSA-N
XLogP3.84
TPSA153.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.43
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(5-ethylfuran-2-yl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746945
methyl 3-[4-[(2-methoxy-3-pyridinyl)methyl]piperazin-1-yl]propanoate
CID 115537166
2-[[8-[(2-methoxy-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155840733
9-[(2-methoxy-3-pyridinyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155830849
(4S,5R)-10-[(2-methoxy-3-pyridinyl)methyl]-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171694173
9-[(2-methoxy-3-pyridinyl)methyl]-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 118747101
2-(2-methoxyethyl)-10-[(2-methoxy-3-pyridinyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171695201
7-[(2-methoxy-3-pyridinyl)methyl]-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 171694900
3-(methoxymethyl)-8-[(2-methoxy-3-pyridinyl)methyl]-2-propan-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171696000
(5aR,9aS)-4-ethyl-8-[(2-methoxy-3-pyridinyl)methyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 171693225
6-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155953704
8-(methoxymethyl)-2-[(2-methoxy-3-pyridinyl)methyl]-5λ6-thia-2-azaspiro[3.4]octane 5,5-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155854318

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) (CID 155844429) is 4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) is COc1ncccc1CN1CCN(C)c2ncccc2C1.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 4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is WMNMKQDIHCSBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O.3C2HF3O2/c1-19-9-10-20(11-13-5-3-7-17-15(13)19)12-14-6-4-8-18-16(14)21-2;3*3-2(4,5)1(6)7/h3-8H,9-12H2,1-2H3;3*(H,6,7).
What are the key properties of 4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid)?
4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 626.43 g/mol, XLogP of 3.84, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-3-pyridinyl)methyl]-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).