(3-chloro-4-fluorophenyl)-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]methanone

C21H21ClFN5O — CID 91631807

IUPAC(3-chloro-4-fluorophenyl)-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCN(c2nccn3nc4c(c23)CCCC4)CC1
InChIInChI=1S/C21H21ClFN5O/c22-16-13-14(5-6-17(16)23)21(29)27-11-9-26(10-12-27)20-19-15-3-1-2-4-18(15)25-28(19)8-7-24-20/h5-8,13H,1-4,9-12H2
InChIKeyWVIMLUBFRSEXRF-UHFFFAOYSA-N
MW413.88 g/mol
LogP3.36
Rot. Bonds2

About (3-chloro-4-fluorophenyl)-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]methanone (PubChem CID 91631807) has the molecular formula C21H21ClFN5O and a molecular weight of 413.88 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]methanone
PubChem CID91631807
Molecular FormulaC21H21ClFN5O
Molecular Weight413.88 g/mol
Exact Mass413.14
IUPAC Name(3-chloro-4-fluorophenyl)-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CCN(c2nccn3nc4c(c23)CCCC4)CC1
InChIInChI=1S/C21H21ClFN5O/c22-16-13-14(5-6-17(16)23)21(29)27-11-9-26(10-12-27)20-19-15-3-1-2-4-18(15)25-28(19)8-7-24-20/h5-8,13H,1-4,9-12H2
InChIKeyWVIMLUBFRSEXRF-UHFFFAOYSA-N
XLogP3.36
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]methanone (CID 91631807) is (3-chloro-4-fluorophenyl)-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]methanone is O=C(c1ccc(F)c(Cl)c1)N1CCN(c2nccn3nc4c(c23)CCCC4)CC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]methanone?
The InChIKey is WVIMLUBFRSEXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O/c22-16-13-14(5-6-17(16)23)21(29)27-11-9-26(10-12-27)20-19-15-3-1-2-4-18(15)25-28(19)8-7-24-20/h5-8,13H,1-4,9-12H2.
What are the key properties of (3-chloro-4-fluorophenyl)-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]methanone has a molecular weight of 413.88 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 91631807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).