N-(2-chlorophenyl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

C18H19ClN6O — CID 122541770

IUPACN-(2-chlorophenyl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1ccc2cnc(N3CCCNCC3)nn12
InChIInChI=1S/C18H19ClN6O/c19-14-4-1-2-5-15(14)22-17(26)16-7-6-13-12-21-18(23-25(13)16)24-10-3-8-20-9-11-24/h1-2,4-7,12,20H,3,8-11H2,(H,22,26)
InChIKeyLZZGEGYHCNLADT-UHFFFAOYSA-N
MW370.84 g/mol
LogP2.43
Rot. Bonds3

About N-(2-chlorophenyl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide

N-(2-chlorophenyl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (PubChem CID 122541770) has the molecular formula C18H19ClN6O and a molecular weight of 370.84 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
PubChem CID122541770
Molecular FormulaC18H19ClN6O
Molecular Weight370.84 g/mol
Exact Mass370.13
IUPAC NameN-(2-chlorophenyl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
SMILESO=C(Nc1ccccc1Cl)c1ccc2cnc(N3CCCNCC3)nn12
InChIInChI=1S/C18H19ClN6O/c19-14-4-1-2-5-15(14)22-17(26)16-7-6-13-12-21-18(23-25(13)16)24-10-3-8-20-9-11-24/h1-2,4-7,12,20H,3,8-11H2,(H,22,26)
InChIKeyLZZGEGYHCNLADT-UHFFFAOYSA-N
XLogP2.43
TPSA74.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide (CID 122541770) is N-(2-chlorophenyl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is O=C(Nc1ccccc1Cl)c1ccc2cnc(N3CCCNCC3)nn12.
What is the InChIKey of N-(2-chlorophenyl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
The InChIKey is LZZGEGYHCNLADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O/c19-14-4-1-2-5-15(14)22-17(26)16-7-6-13-12-21-18(23-25(13)16)24-10-3-8-20-9-11-24/h1-2,4-7,12,20H,3,8-11H2,(H,22,26).
What are the key properties of N-(2-chlorophenyl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide?
N-(2-chlorophenyl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide has a molecular weight of 370.84 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide is sourced from PubChem (CID 122541770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).