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

C28H30ClF2N5O2 — CID 58523545

IUPAC3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCOCC1)c1cccc(-c2cnc3c(n2)N(Cc2c(F)ccc(F)c2Cl)CCCC3)c1
InChIInChI=1S/C28H30ClF2N5O2/c29-26-21(22(30)7-8-23(26)31)18-36-10-2-1-6-24-27(36)34-25(17-33-24)19-4-3-5-20(16-19)28(37)32-9-11-35-12-14-38-15-13-35/h3-5,7-8,16-17H,1-2,6,9-15,18H2,(H,32,37)
InChIKeyMFYOIHKGYCSIEN-UHFFFAOYSA-N
MW542.03 g/mol
LogP4.48
Rot. Bonds7

About 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

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 (PubChem CID 58523545) has the molecular formula C28H30ClF2N5O2 and a molecular weight of 542.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID58523545
Molecular FormulaC28H30ClF2N5O2
Molecular Weight542.03 g/mol
Exact Mass541.21
IUPAC Name3-[5-[(2-chloro-3,6-difluorophenyl)methyl]-6,7,8,9-tetrahydropyrazino[2,3-b]azepin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCOCC1)c1cccc(-c2cnc3c(n2)N(Cc2c(F)ccc(F)c2Cl)CCCC3)c1
InChIInChI=1S/C28H30ClF2N5O2/c29-26-21(22(30)7-8-23(26)31)18-36-10-2-1-6-24-27(36)34-25(17-33-24)19-4-3-5-20(16-19)28(37)32-9-11-35-12-14-38-15-13-35/h3-5,7-8,16-17H,1-2,6,9-15,18H2,(H,32,37)
InChIKeyMFYOIHKGYCSIEN-UHFFFAOYSA-N
XLogP4.48
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.03
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]azepin-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]azepin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide (CID 58523545) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCN1CCOCC1)c1cccc(-c2cnc3c(n2)N(Cc2c(F)ccc(F)c2Cl)CCCC3)c1.
What is the InChIKey of 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?
The InChIKey is MFYOIHKGYCSIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF2N5O2/c29-26-21(22(30)7-8-23(26)31)18-36-10-2-1-6-24-27(36)34-25(17-33-24)19-4-3-5-20(16-19)28(37)32-9-11-35-12-14-38-15-13-35/h3-5,7-8,16-17H,1-2,6,9-15,18H2,(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]azepin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide?
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 has a molecular weight of 542.03 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]azepin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 58523545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).