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

C27H29ClF2N6O2 — CID 67008168

IUPAC3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCOCC1)c1cccc(-c2cnc3c(n2)N(Cc2c(F)ccc(F)c2Cl)CCCN3)c1
InChIInChI=1S/C27H29ClF2N6O2/c28-24-20(21(29)5-6-22(24)30)17-36-9-2-7-31-25-26(36)34-23(16-33-25)18-3-1-4-19(15-18)27(37)32-8-10-35-11-13-38-14-12-35/h1,3-6,15-16H,2,7-14,17H2,(H,31,33)(H,32,37)
InChIKeyIGQNWVGTAOXGRH-UHFFFAOYSA-N
MW543.02 g/mol
LogP3.96
Rot. Bonds7

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

3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 67008168) has the molecular formula C27H29ClF2N6O2 and a molecular weight of 543.02 g/mol. Its IUPAC name is 3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID67008168
Molecular FormulaC27H29ClF2N6O2
Molecular Weight543.02 g/mol
Exact Mass542.20
IUPAC Name3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCOCC1)c1cccc(-c2cnc3c(n2)N(Cc2c(F)ccc(F)c2Cl)CCCN3)c1
InChIInChI=1S/C27H29ClF2N6O2/c28-24-20(21(29)5-6-22(24)30)17-36-9-2-7-31-25-26(36)34-23(16-33-25)18-3-1-4-19(15-18)27(37)32-8-10-35-11-13-38-14-12-35/h1,3-6,15-16H,2,7-14,17H2,(H,31,33)(H,32,37)
InChIKeyIGQNWVGTAOXGRH-UHFFFAOYSA-N
XLogP3.96
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.02
LogP ≤ 53.96
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 3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide (CID 67008168) is 3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide is O=C(NCCN1CCOCC1)c1cccc(-c2cnc3c(n2)N(Cc2c(F)ccc(F)c2Cl)CCCN3)c1.
What is the InChIKey of 3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is IGQNWVGTAOXGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N6O2/c28-24-20(21(29)5-6-22(24)30)17-36-9-2-7-31-25-26(36)34-23(16-33-25)18-3-1-4-19(15-18)27(37)32-8-10-35-11-13-38-14-12-35/h1,3-6,15-16H,2,7-14,17H2,(H,31,33)(H,32,37).
What are the key properties of 3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide?
3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 543.02 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 67008168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).