1-[1-(cyclopropylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid

C19H26F3N3O4 — CID 118742952

IUPAC1-[1-(cyclopropylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1CCN(CC2CC2)c2nc(C)ccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2.C2HF3O2/c1-13-3-6-15-12-19(16(21)7-10-22-2)8-9-20(17(15)18-13)11-14-4-5-14;3-2(4,5)1(6)7/h3,6,14H,4-5,7-12H2,1-2H3;(H,6,7)
InChIKeyIBAHWNGKIJOJTD-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.62
Rot. Bonds5

About 1-[1-(cyclopropylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid

1-[1-(cyclopropylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118742952) has the molecular formula C19H26F3N3O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118742952
Molecular FormulaC19H26F3N3O4
Molecular Weight417.43 g/mol
Exact Mass417.19
IUPAC Name1-[1-(cyclopropylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1CCN(CC2CC2)c2nc(C)ccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O2.C2HF3O2/c1-13-3-6-15-12-19(16(21)7-10-22-2)8-9-20(17(15)18-13)11-14-4-5-14;3-2(4,5)1(6)7/h3,6,14H,4-5,7-12H2,1-2H3;(H,6,7)
InChIKeyIBAHWNGKIJOJTD-UHFFFAOYSA-N
XLogP2.62
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1-(cyclopropylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(cyclopropylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid (CID 118742952) is 1-[1-(cyclopropylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(cyclopropylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid is COCCC(=O)N1CCN(CC2CC2)c2nc(C)ccc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-(cyclopropylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is IBAHWNGKIJOJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2.C2HF3O2/c1-13-3-6-15-12-19(16(21)7-10-22-2)8-9-20(17(15)18-13)11-14-4-5-14;3-2(4,5)1(6)7/h3,6,14H,4-5,7-12H2,1-2H3;(H,6,7).
What are the key properties of 1-[1-(cyclopropylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
1-[1-(cyclopropylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 417.43 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).