1-[(4aS)-7-chloro-8-(5-methyl-1H-indazol-4-yl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one

C23H23ClN4O2 — CID 155684513

IUPAC1-[(4aS)-7-chloro-8-(5-methyl-1H-indazol-4-yl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2Cc3ccc(-c4c(C)ccc5[nH]ncc45)c(Cl)c3OC[C@@H]2C1
InChIInChI=1S/C23H23ClN4O2/c1-3-20(29)28-9-8-27-11-15-5-6-17(22(24)23(15)30-13-16(27)12-28)21-14(2)4-7-19-18(21)10-25-26-19/h3-7,10,16H,1,8-9,11-13H2,2H3,(H,25,26)/t16-/m0/s1
InChIKeyHKCSRGQGNGOUGG-INIZCTEOSA-N
MW422.92 g/mol
LogP3.78
Rot. Bonds2

About 1-[(4aS)-7-chloro-8-(5-methyl-1H-indazol-4-yl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one

1-[(4aS)-7-chloro-8-(5-methyl-1H-indazol-4-yl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one (PubChem CID 155684513) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 1-[(4aS)-7-chloro-8-(5-methyl-1H-indazol-4-yl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4aS)-7-chloro-8-(5-methyl-1H-indazol-4-yl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one
PubChem CID155684513
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name1-[(4aS)-7-chloro-8-(5-methyl-1H-indazol-4-yl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN2Cc3ccc(-c4c(C)ccc5[nH]ncc45)c(Cl)c3OC[C@@H]2C1
InChIInChI=1S/C23H23ClN4O2/c1-3-20(29)28-9-8-27-11-15-5-6-17(22(24)23(15)30-13-16(27)12-28)21-14(2)4-7-19-18(21)10-25-26-19/h3-7,10,16H,1,8-9,11-13H2,2H3,(H,25,26)/t16-/m0/s1
InChIKeyHKCSRGQGNGOUGG-INIZCTEOSA-N
XLogP3.78
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS)-7-chloro-8-(5-methyl-1H-indazol-4-yl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4aS)-7-chloro-8-(5-methyl-1H-indazol-4-yl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one (CID 155684513) is 1-[(4aS)-7-chloro-8-(5-methyl-1H-indazol-4-yl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4aS)-7-chloro-8-(5-methyl-1H-indazol-4-yl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4aS)-7-chloro-8-(5-methyl-1H-indazol-4-yl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one is C=CC(=O)N1CCN2Cc3ccc(-c4c(C)ccc5[nH]ncc45)c(Cl)c3OC[C@@H]2C1.
What is the InChIKey of 1-[(4aS)-7-chloro-8-(5-methyl-1H-indazol-4-yl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one?
The InChIKey is HKCSRGQGNGOUGG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-3-20(29)28-9-8-27-11-15-5-6-17(22(24)23(15)30-13-16(27)12-28)21-14(2)4-7-19-18(21)10-25-26-19/h3-7,10,16H,1,8-9,11-13H2,2H3,(H,25,26)/t16-/m0/s1.
What are the key properties of 1-[(4aS)-7-chloro-8-(5-methyl-1H-indazol-4-yl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one?
1-[(4aS)-7-chloro-8-(5-methyl-1H-indazol-4-yl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one has a molecular weight of 422.92 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS)-7-chloro-8-(5-methyl-1H-indazol-4-yl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 155684513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).