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

C19H21F6N3O5 — CID 118745750

IUPAC4-(furan-2-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(Cc1ccco1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3O.2C2HF3O2/c1-12-5-6-13-10-18(11-14-4-3-9-19-14)8-7-17(2)15(13)16-12;2*3-2(4,5)1(6)7/h3-6,9H,7-8,10-11H2,1-2H3;2*(H,6,7)
InChIKeyXDZARAOHXLMUHR-UHFFFAOYSA-N
MW485.38 g/mol
LogP3.70
Rot. Bonds2

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

4-(furan-2-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745750) has the molecular formula C19H21F6N3O5 and a molecular weight of 485.38 g/mol. Its IUPAC name is 4-(furan-2-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-2-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745750
Molecular FormulaC19H21F6N3O5
Molecular Weight485.38 g/mol
Exact Mass485.14
IUPAC Name4-(furan-2-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(Cc1ccco1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N3O.2C2HF3O2/c1-12-5-6-13-10-18(11-14-4-3-9-19-14)8-7-17(2)15(13)16-12;2*3-2(4,5)1(6)7/h3-6,9H,7-8,10-11H2,1-2H3;2*(H,6,7)
InChIKeyXDZARAOHXLMUHR-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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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-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-2-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 118745750) is 4-(furan-2-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-2-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-2-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(Cc1ccco1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(furan-2-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XDZARAOHXLMUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O.2C2HF3O2/c1-12-5-6-13-10-18(11-14-4-3-9-19-14)8-7-17(2)15(13)16-12;2*3-2(4,5)1(6)7/h3-6,9H,7-8,10-11H2,1-2H3;2*(H,6,7).
What are the key properties of 4-(furan-2-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
4-(furan-2-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-2-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 118745750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).