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

C26H28ClF2N5O — CID 58523630

IUPAC4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2cnc3c(n2)N(Cc2c(F)ccc(F)c2Cl)CCCC3)cc1
InChIInChI=1S/C26H28ClF2N5O/c1-33(2)14-12-30-26(35)18-8-6-17(7-9-18)23-15-31-22-5-3-4-13-34(25(22)32-23)16-19-20(28)10-11-21(29)24(19)27/h6-11,15H,3-5,12-14,16H2,1-2H3,(H,30,35)
InChIKeyVOSMMGIRENMOEO-UHFFFAOYSA-N
MW499.99 g/mol
LogP4.71
Rot. Bonds7

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

4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 58523630) has the molecular formula C26H28ClF2N5O and a molecular weight of 499.99 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]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID58523630
Molecular FormulaC26H28ClF2N5O
Molecular Weight499.99 g/mol
Exact Mass499.20
IUPAC Name4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1ccc(-c2cnc3c(n2)N(Cc2c(F)ccc(F)c2Cl)CCCC3)cc1
InChIInChI=1S/C26H28ClF2N5O/c1-33(2)14-12-30-26(35)18-8-6-17(7-9-18)23-15-31-22-5-3-4-13-34(25(22)32-23)16-19-20(28)10-11-21(29)24(19)27/h6-11,15H,3-5,12-14,16H2,1-2H3,(H,30,35)
InChIKeyVOSMMGIRENMOEO-UHFFFAOYSA-N
XLogP4.71
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.99
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-amino-4-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]butan-2-one
CID 58523449
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
5-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]-2-piperazin-1-yl-1,3-thiazole
CID 58523881
N-[3-(dimethylamino)propyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 43910375
4-[5-amino-6-[2-(2-chloro-3,6-difluorophenyl)ethoxy]pyrazin-2-yl]-N-(1-methylpiperidin-4-yl)benzamide
CID 91424788
N-[3-(dimethylamino)propyl]-4-(piperidin-1-ylmethyl)benzamide
CID 41455697
N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzamide
CID 46043620
N-[2-(dimethylamino)ethyl]-4-(2,6-diphenyl-4-pyridinyl)benzamide;dihydrochloride
CID 67598283
4-[[(4-chlorophenyl)sulfonyl-(2-fluorocyclohexyl)amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 71550548
methyl 1-[(4-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]benzimidazole-5-carboxylate
CID 4915435
6-(4-fluorophenyl)-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]pyridine-3-carboxamide
CID 67070349
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[3-(dimethylamino)propyl]benzamide
CID 92682379

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]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-N-[2-(dimethylamino)ethyl]benzamide (CID 58523630) is 4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-N-[2-(dimethylamino)ethyl]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]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1ccc(-c2cnc3c(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]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is VOSMMGIRENMOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N5O/c1-33(2)14-12-30-26(35)18-8-6-17(7-9-18)23-15-31-22-5-3-4-13-34(25(22)32-23)16-19-20(28)10-11-21(29)24(19)27/h6-11,15H,3-5,12-14,16H2,1-2H3,(H,30,35).
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]-N-[2-(dimethylamino)ethyl]benzamide?
4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 499.99 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 58523630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).