N-cyclopropyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid

C18H25F3N4O4 — CID 118743551

IUPACN-cyclopropyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCN(C(=O)NC2CC2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-12-3-4-13-11-20(16(21)18-14-5-6-14)8-7-19(9-10-22-2)15(13)17-12;3-2(4,5)1(6)7/h3-4,14H,5-11H2,1-2H3,(H,18,21);(H,6,7)
InChIKeyMTLCPVNCQFLMOA-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.16
Rot. Bonds4

About N-cyclopropyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid

N-cyclopropyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743551) has the molecular formula C18H25F3N4O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-cyclopropyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopropyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743551
Molecular FormulaC18H25F3N4O4
Molecular Weight418.42 g/mol
Exact Mass418.18
IUPAC NameN-cyclopropyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCN(C(=O)NC2CC2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-12-3-4-13-11-20(16(21)18-14-5-6-14)8-7-19(9-10-22-2)15(13)17-12;3-2(4,5)1(6)7/h3-4,14H,5-11H2,1-2H3,(H,18,21);(H,6,7)
InChIKeyMTLCPVNCQFLMOA-UHFFFAOYSA-N
XLogP2.16
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopropyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 118743551) is N-cyclopropyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopropyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopropyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid is COCCN1CCN(C(=O)NC2CC2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MTLCPVNCQFLMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.C2HF3O2/c1-12-3-4-13-11-20(16(21)18-14-5-6-14)8-7-19(9-10-22-2)15(13)17-12;3-2(4,5)1(6)7/h3-4,14H,5-11H2,1-2H3,(H,18,21);(H,6,7).
What are the key properties of N-cyclopropyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-cyclopropyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 418.42 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).