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

C20H22F3N3O3S — CID 118745025

IUPAC1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccsc1)N1CCN(CC2CC2)c2ncccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3OS.C2HF3O2/c22-17(10-15-5-9-23-13-15)20-7-8-21(11-14-3-4-14)18-16(12-20)2-1-6-19-18;3-2(4,5)1(6)7/h1-2,5-6,9,13-14H,3-4,7-8,10-12H2;(H,6,7)
InChIKeyQEWJAMGLJCOSTB-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.58
Rot. Bonds4

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

1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 118745025) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID118745025
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC Name1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESO=C(Cc1ccsc1)N1CCN(CC2CC2)c2ncccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3OS.C2HF3O2/c22-17(10-15-5-9-23-13-15)20-7-8-21(11-14-3-4-14)18-16(12-20)2-1-6-19-18;3-2(4,5)1(6)7/h1-2,5-6,9,13-14H,3-4,7-8,10-12H2;(H,6,7)
InChIKeyQEWJAMGLJCOSTB-UHFFFAOYSA-N
XLogP3.58
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

1-[(3-Methyl-2-thienyl)carbonyl]-4-(2-pyridinyl)piperazine
CID 3283010
4-Thiophen-2-yl-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]butan-1-one
CID 71523424
7-Pyridin-2-yl-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742469
2-[[2-Oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]thio]acetic acid
CID 2815616
2-[4-(3-Thiophen-2-ylpropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 53506770
[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-thiophen-2-ylmethanone
CID 97383622
1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone
CID 97468897
1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone
CID 97469015
N-[(3-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl)methyl]-N-methyl-2-thiophen-3-ylacetamide
CID 110124206
N-[(3-hydroxy-1-pyridin-2-ylpiperidin-3-yl)methyl]-N-methyl-2-thiophen-3-ylacetamide
CID 118740427
N-(2-thiophen-2-ylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 17476254
N~3~-{[6-(1-Azepanyl)-3-pyridyl]methyl}-3-thiophenecarboxamide
CID 45900519

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (CID 118745025) is 1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is O=C(Cc1ccsc1)N1CCN(CC2CC2)c2ncccc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QEWJAMGLJCOSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS.C2HF3O2/c22-17(10-15-5-9-23-13-15)20-7-8-21(11-14-3-4-14)18-16(12-20)2-1-6-19-18;3-2(4,5)1(6)7/h1-2,5-6,9,13-14H,3-4,7-8,10-12H2;(H,6,7).
What are the key properties of 1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 441.48 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).