[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid

C20H22F3N3O4 — CID 155851573

IUPAC[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)N2CCN(CC3CC3)c3ncccc3C2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O2.C2HF3O2/c1-13-4-7-16(23-13)18(22)21-10-9-20(11-14-5-6-14)17-15(12-21)3-2-8-19-17;3-2(4,5)1(6)7/h2-4,7-8,14H,5-6,9-12H2,1H3;(H,6,7)
InChIKeyODXVQWMIAHTTMQ-UHFFFAOYSA-N
MW425.41 g/mol
LogP3.49
Rot. Bonds3

About [1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid

[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155851573) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155851573
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)N2CCN(CC3CC3)c3ncccc3C2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3O2.C2HF3O2/c1-13-4-7-16(23-13)18(22)21-10-9-20(11-14-5-6-14)17-15(12-21)3-2-8-19-17;3-2(4,5)1(6)7/h2-4,7-8,14H,5-6,9-12H2,1H3;(H,6,7)
InChIKeyODXVQWMIAHTTMQ-UHFFFAOYSA-N
XLogP3.49
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97469010
4-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-4-oxobutanoic acid
CID 98780531
[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(oxan-4-yl)methanone
CID 97383629
[(3aR,6aS)-2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 171696584
N-cyclopropyl-1-(cyclopropylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118743546
1-(cyclopropylmethyl)-4-ethylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97369108
(5-methylfuran-2-yl)-[1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]-1'-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 171694567
furan-2-yl-[1-(2-methoxyethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methanone
CID 97383570
(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)-(5-methylfuran-2-yl)methanone
CID 123781224
cyclopropyl-[1-(pyridin-4-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]methanone
CID 97469065
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-[(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

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155851573) is [1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)N2CCN(CC3CC3)c3ncccc3C2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ODXVQWMIAHTTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2.C2HF3O2/c1-13-4-7-16(23-13)18(22)21-10-9-20(11-14-5-6-14)17-15(12-21)3-2-8-19-17;3-2(4,5)1(6)7/h2-4,7-8,14H,5-6,9-12H2,1H3;(H,6,7).
What are the key properties of [1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid?
[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 425.41 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).