N-[[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,2-oxazol-3-yl]methyl]piperidin-4-amine

C24H27ClF2N6O — CID 58523752

IUPACN-[[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,2-oxazol-3-yl]methyl]piperidin-4-amine
SMILESFc1ccc(F)c(CN2CCCCc3ncc(-c4cc(CNC5CCNCC5)no4)nc32)c1Cl
InChIInChI=1S/C24H27ClF2N6O/c25-23-17(18(26)4-5-19(23)27)14-33-10-2-1-3-20-24(33)31-21(13-30-20)22-11-16(32-34-22)12-29-15-6-8-28-9-7-15/h4-5,11,13,15,28-29H,1-3,6-10,12,14H2
InChIKeyGIJZOZUBLOPRBS-UHFFFAOYSA-N
MW488.97 g/mol
LogP4.25
Rot. Bonds6

About N-[[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,2-oxazol-3-yl]methyl]piperidin-4-amine

N-[[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,2-oxazol-3-yl]methyl]piperidin-4-amine (PubChem CID 58523752) has the molecular formula C24H27ClF2N6O and a molecular weight of 488.97 g/mol. Its IUPAC name is N-[[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,2-oxazol-3-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,2-oxazol-3-yl]methyl]piperidin-4-amine
PubChem CID58523752
Molecular FormulaC24H27ClF2N6O
Molecular Weight488.97 g/mol
Exact Mass488.19
IUPAC NameN-[[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,2-oxazol-3-yl]methyl]piperidin-4-amine
SMILESFc1ccc(F)c(CN2CCCCc3ncc(-c4cc(CNC5CCNCC5)no4)nc32)c1Cl
InChIInChI=1S/C24H27ClF2N6O/c25-23-17(18(26)4-5-19(23)27)14-33-10-2-1-3-20-24(33)31-21(13-30-20)22-11-16(32-34-22)12-29-15-6-8-28-9-7-15/h4-5,11,13,15,28-29H,1-3,6-10,12,14H2
InChIKeyGIJZOZUBLOPRBS-UHFFFAOYSA-N
XLogP4.25
TPSA79.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,2-oxazol-3-yl]methyl]piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,2-oxazol-3-yl]methyl]piperidin-4-amine?
The IUPAC name of N-[[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,2-oxazol-3-yl]methyl]piperidin-4-amine (CID 58523752) is N-[[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,2-oxazol-3-yl]methyl]piperidin-4-amine.
What is the SMILES notation for N-[[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,2-oxazol-3-yl]methyl]piperidin-4-amine?
The canonical SMILES for N-[[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,2-oxazol-3-yl]methyl]piperidin-4-amine is Fc1ccc(F)c(CN2CCCCc3ncc(-c4cc(CNC5CCNCC5)no4)nc32)c1Cl.
What is the InChIKey of N-[[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,2-oxazol-3-yl]methyl]piperidin-4-amine?
The InChIKey is GIJZOZUBLOPRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2N6O/c25-23-17(18(26)4-5-19(23)27)14-33-10-2-1-3-20-24(33)31-21(13-30-20)22-11-16(32-34-22)12-29-15-6-8-28-9-7-15/h4-5,11,13,15,28-29H,1-3,6-10,12,14H2.
What are the key properties of N-[[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,2-oxazol-3-yl]methyl]piperidin-4-amine?
N-[[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,2-oxazol-3-yl]methyl]piperidin-4-amine has a molecular weight of 488.97 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,2-oxazol-3-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 58523752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).