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

C28H30ClF2N5O2S — CID 58523608

IUPAC4-[[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCOCC1)c1ccc(Sc2cnc3c(n2)N(Cc2c(F)ccc(F)c2Cl)CCCC3)cc1
InChIInChI=1S/C28H30ClF2N5O2S/c29-26-21(22(30)8-9-23(26)31)18-36-11-2-1-3-24-27(36)34-25(17-33-24)39-20-6-4-19(5-7-20)28(37)32-10-12-35-13-15-38-16-14-35/h4-9,17H,1-3,10-16,18H2,(H,32,37)
InChIKeyJIIHFGNXCMUUOV-UHFFFAOYSA-N
MW574.10 g/mol
LogP4.96
Rot. Bonds8

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

4-[[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 58523608) has the molecular formula C28H30ClF2N5O2S and a molecular weight of 574.10 g/mol. Its IUPAC name is 4-[[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID58523608
Molecular FormulaC28H30ClF2N5O2S
Molecular Weight574.10 g/mol
Exact Mass573.18
IUPAC Name4-[[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCOCC1)c1ccc(Sc2cnc3c(n2)N(Cc2c(F)ccc(F)c2Cl)CCCC3)cc1
InChIInChI=1S/C28H30ClF2N5O2S/c29-26-21(22(30)8-9-23(26)31)18-36-11-2-1-3-24-27(36)34-25(17-33-24)39-20-6-4-19(5-7-20)28(37)32-10-12-35-13-15-38-16-14-35/h4-9,17H,1-3,10-16,18H2,(H,32,37)
InChIKeyJIIHFGNXCMUUOV-UHFFFAOYSA-N
XLogP4.96
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.10
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)benzamide with MolForge

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Related Compounds

2,6-dichloro-N-[[6-ethyl-5-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]carbamoyl]benzamide
CID 21313198
3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 58523545
[3-[2-[5-[(2-Chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone
CID 58523644
[4-[[5-[1-(2-Chloro-3,6-difluorophenyl)ethyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58523806
3-[9-(2-chloro-3,6-difluorobenzyl)-6,7,8,9-tetrahydro-5H-pyrazino[2,3-b][1,4]diazepin-2-yl]-N-[2-(morpholin-4-yl)ethyl]benzamide
CID 67008168
4-[[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 68199160
[4-[[5-[1-(2-Chloro-3,6-difluorophenyl)ethyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-yl]sulfanyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 68199161
[3-[2-[5-[(2-Chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-3-yl]-1,3-thiazol-4-yl]phenyl]-piperazin-1-ylmethanone
CID 70673185
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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 4-[[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 58523608) is 4-[[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 4-[[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 4-[[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)benzamide is O=C(NCCN1CCOCC1)c1ccc(Sc2cnc3c(n2)N(Cc2c(F)ccc(F)c2Cl)CCCC3)cc1.
What is the InChIKey of 4-[[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is JIIHFGNXCMUUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N5O2S/c29-26-21(22(30)8-9-23(26)31)18-36-11-2-1-3-24-27(36)34-25(17-33-24)39-20-6-4-19(5-7-20)28(37)32-10-12-35-13-15-38-16-14-35/h4-9,17H,1-3,10-16,18H2,(H,32,37).
What are the key properties of 4-[[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)benzamide?
4-[[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 574.10 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 58523608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).