4-(furan-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C19H21F6N3O5 — CID 155839614

IUPAC4-(furan-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2c(n1)N(C)CCN(Cc1ccoc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3O.2C2HF3O2/c1-12-3-4-14-10-18(9-13-5-8-19-11-13)7-6-17(2)15(14)16-12;2*3-2(4,5)1(6)7/h3-5,8,11H,6-7,9-10H2,1-2H3;2*(H,6,7)
InChIKeyWDDJJCKTYSPERK-UHFFFAOYSA-N
MW485.38 g/mol
LogP3.70
Rot. Bonds2

About 4-(furan-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

4-(furan-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839614) has the molecular formula C19H21F6N3O5 and a molecular weight of 485.38 g/mol. Its IUPAC name is 4-(furan-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(furan-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155839614
Molecular FormulaC19H21F6N3O5
Molecular Weight485.38 g/mol
Exact Mass485.14
IUPAC Name4-(furan-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2c(n1)N(C)CCN(Cc1ccoc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3O.2C2HF3O2/c1-12-3-4-14-10-18(9-13-5-8-19-11-13)7-6-17(2)15(14)16-12;2*3-2(4,5)1(6)7/h3-5,8,11H,6-7,9-10H2,1-2H3;2*(H,6,7)
InChIKeyWDDJJCKTYSPERK-UHFFFAOYSA-N
XLogP3.70
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155827597
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
4-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155843508
7-(furan-3-ylmethyl)-2-methyl-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155837734
2-(furan-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 83172634
7-(furan-3-ylmethyl)-3-pyridin-4-yl-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155852006
2-(furan-3-ylmethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 171696824
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
(3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155864196
4-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;tetrakis(2,2,2-trifluoroacetic acid)
CID 171687901
7-(cyclopropylmethoxymethyl)-5-(furan-3-ylmethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155861331
9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849181

Frequently Asked Questions

What is the IUPAC name of 4-(furan-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(furan-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155839614) is 4-(furan-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(furan-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(furan-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc2c(n1)N(C)CCN(Cc1ccoc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(furan-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WDDJJCKTYSPERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O.2C2HF3O2/c1-12-3-4-14-10-18(9-13-5-8-19-11-13)7-6-17(2)15(14)16-12;2*3-2(4,5)1(6)7/h3-5,8,11H,6-7,9-10H2,1-2H3;2*(H,6,7).
What are the key properties of 4-(furan-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
4-(furan-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 485.38 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).