8-chloro-1-ethyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepine-7-carboxamide

C14H18ClF3N4O — CID 137490573

IUPAC8-chloro-1-ethyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepine-7-carboxamide
SMILESCCN1CCCNc2nc(C(=O)N[C@H](C)C(F)(F)F)c(Cl)cc21
InChIInChI=1S/C14H18ClF3N4O/c1-3-22-6-4-5-19-12-10(22)7-9(15)11(21-12)13(23)20-8(2)14(16,17)18/h7-8H,3-6H2,1-2H3,(H,19,21)(H,20,23)/t8-/m1/s1
InChIKeyJHORDTCNXBJKME-MRVPVSSYSA-N
MW350.77 g/mol
LogP3.06
Rot. Bonds3

About 8-chloro-1-ethyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepine-7-carboxamide

8-chloro-1-ethyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepine-7-carboxamide (PubChem CID 137490573) has the molecular formula C14H18ClF3N4O and a molecular weight of 350.77 g/mol. Its IUPAC name is 8-chloro-1-ethyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepine-7-carboxamide.

Molecular Properties

Compound Name8-chloro-1-ethyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepine-7-carboxamide
PubChem CID137490573
Molecular FormulaC14H18ClF3N4O
Molecular Weight350.77 g/mol
Exact Mass350.11
IUPAC Name8-chloro-1-ethyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepine-7-carboxamide
SMILESCCN1CCCNc2nc(C(=O)N[C@H](C)C(F)(F)F)c(Cl)cc21
InChIInChI=1S/C14H18ClF3N4O/c1-3-22-6-4-5-19-12-10(22)7-9(15)11(21-12)13(23)20-8(2)14(16,17)18/h7-8H,3-6H2,1-2H3,(H,19,21)(H,20,23)/t8-/m1/s1
InChIKeyJHORDTCNXBJKME-MRVPVSSYSA-N
XLogP3.06
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.77
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-chloro-1-ethyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-ethyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepine-7-carboxamide?
The IUPAC name of 8-chloro-1-ethyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepine-7-carboxamide (CID 137490573) is 8-chloro-1-ethyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepine-7-carboxamide.
What is the SMILES notation for 8-chloro-1-ethyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepine-7-carboxamide?
The canonical SMILES for 8-chloro-1-ethyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepine-7-carboxamide is CCN1CCCNc2nc(C(=O)N[C@H](C)C(F)(F)F)c(Cl)cc21.
What is the InChIKey of 8-chloro-1-ethyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepine-7-carboxamide?
The InChIKey is JHORDTCNXBJKME-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H18ClF3N4O/c1-3-22-6-4-5-19-12-10(22)7-9(15)11(21-12)13(23)20-8(2)14(16,17)18/h7-8H,3-6H2,1-2H3,(H,19,21)(H,20,23)/t8-/m1/s1.
What are the key properties of 8-chloro-1-ethyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepine-7-carboxamide?
8-chloro-1-ethyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepine-7-carboxamide has a molecular weight of 350.77 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-ethyl-N-[(2R)-1,1,1-trifluoropropan-2-yl]-2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepine-7-carboxamide is sourced from PubChem (CID 137490573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).