5-[(2-chloro-3,6-difluorophenyl)methyl]-3-methyl-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine;4-methyl-N-(2-morpholin-4-ylethyl)benzamide

C29H35ClF2N6O2 — CID 143994186

IUPAC5-[(2-chloro-3,6-difluorophenyl)methyl]-3-methyl-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine;4-methyl-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1ccc(C(=O)NCCN2CCOCC2)cc1.Cc1cnc2c(n1)N(Cc1c(F)ccc(F)c1Cl)CCCN2
InChIInChI=1S/C15H15ClF2N4.C14H20N2O2/c1-9-7-20-14-15(21-9)22(6-2-5-19-14)8-10-11(17)3-4-12(18)13(10)16;1-12-2-4-13(5-3-12)14(17)15-6-7-16-8-10-18-11-9-16/h3-4,7H,2,5-6,8H2,1H3,(H,19,20);2-5H,6-11H2,1H3,(H,15,17)
InChIKeyBVMSTEWHEWTAOH-UHFFFAOYSA-N
MW573.09 g/mol
LogP4.60
Rot. Bonds6

About 5-[(2-chloro-3,6-difluorophenyl)methyl]-3-methyl-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine;4-methyl-N-(2-morpholin-4-ylethyl)benzamide

5-[(2-chloro-3,6-difluorophenyl)methyl]-3-methyl-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine;4-methyl-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 143994186) has the molecular formula C29H35ClF2N6O2 and a molecular weight of 573.09 g/mol. Its IUPAC name is 5-[(2-chloro-3,6-difluorophenyl)methyl]-3-methyl-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine;4-methyl-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name5-[(2-chloro-3,6-difluorophenyl)methyl]-3-methyl-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine;4-methyl-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID143994186
Molecular FormulaC29H35ClF2N6O2
Molecular Weight573.09 g/mol
Exact Mass572.25
IUPAC Name5-[(2-chloro-3,6-difluorophenyl)methyl]-3-methyl-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine;4-methyl-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1ccc(C(=O)NCCN2CCOCC2)cc1.Cc1cnc2c(n1)N(Cc1c(F)ccc(F)c1Cl)CCCN2
InChIInChI=1S/C15H15ClF2N4.C14H20N2O2/c1-9-7-20-14-15(21-9)22(6-2-5-19-14)8-10-11(17)3-4-12(18)13(10)16;1-12-2-4-13(5-3-12)14(17)15-6-7-16-8-10-18-11-9-16/h3-4,7H,2,5-6,8H2,1H3,(H,19,20);2-5H,6-11H2,1H3,(H,15,17)
InChIKeyBVMSTEWHEWTAOH-UHFFFAOYSA-N
XLogP4.60
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.09
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-3,6-difluorophenyl)methyl]-3-methyl-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine;4-methyl-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 5-[(2-chloro-3,6-difluorophenyl)methyl]-3-methyl-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine;4-methyl-N-(2-morpholin-4-ylethyl)benzamide (CID 143994186) is 5-[(2-chloro-3,6-difluorophenyl)methyl]-3-methyl-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine;4-methyl-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 5-[(2-chloro-3,6-difluorophenyl)methyl]-3-methyl-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine;4-methyl-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 5-[(2-chloro-3,6-difluorophenyl)methyl]-3-methyl-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine;4-methyl-N-(2-morpholin-4-ylethyl)benzamide is Cc1ccc(C(=O)NCCN2CCOCC2)cc1.Cc1cnc2c(n1)N(Cc1c(F)ccc(F)c1Cl)CCCN2.
What is the InChIKey of 5-[(2-chloro-3,6-difluorophenyl)methyl]-3-methyl-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine;4-methyl-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is BVMSTEWHEWTAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF2N4.C14H20N2O2/c1-9-7-20-14-15(21-9)22(6-2-5-19-14)8-10-11(17)3-4-12(18)13(10)16;1-12-2-4-13(5-3-12)14(17)15-6-7-16-8-10-18-11-9-16/h3-4,7H,2,5-6,8H2,1H3,(H,19,20);2-5H,6-11H2,1H3,(H,15,17).
What are the key properties of 5-[(2-chloro-3,6-difluorophenyl)methyl]-3-methyl-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine;4-methyl-N-(2-morpholin-4-ylethyl)benzamide?
5-[(2-chloro-3,6-difluorophenyl)methyl]-3-methyl-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine;4-methyl-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 573.09 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-3,6-difluorophenyl)methyl]-3-methyl-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine;4-methyl-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 143994186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).