[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chloro-1-benzothiophen-2-yl)methanone

C23H18ClN3O2S — CID 59604692

IUPAC[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
SMILESNc1ccc(-c2ccc3c(c2)CN(C(=O)c2sc4ccccc4c2Cl)CCO3)cn1
InChIInChI=1S/C23H18ClN3O2S/c24-21-17-3-1-2-4-19(17)30-22(21)23(28)27-9-10-29-18-7-5-14(11-16(18)13-27)15-6-8-20(25)26-12-15/h1-8,11-12H,9-10,13H2,(H2,25,26)
InChIKeyNLCGPZCLWXPKFG-UHFFFAOYSA-N
MW435.94 g/mol
LogP5.23
Rot. Bonds2

About [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chloro-1-benzothiophen-2-yl)methanone

[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chloro-1-benzothiophen-2-yl)methanone (PubChem CID 59604692) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chloro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
PubChem CID59604692
Molecular FormulaC23H18ClN3O2S
Molecular Weight435.94 g/mol
Exact Mass435.08
IUPAC Name[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
SMILESNc1ccc(-c2ccc3c(c2)CN(C(=O)c2sc4ccccc4c2Cl)CCO3)cn1
InChIInChI=1S/C23H18ClN3O2S/c24-21-17-3-1-2-4-19(17)30-22(21)23(28)27-9-10-29-18-7-5-14(11-16(18)13-27)15-6-8-20(25)26-12-15/h1-8,11-12H,9-10,13H2,(H2,25,26)
InChIKeyNLCGPZCLWXPKFG-UHFFFAOYSA-N
XLogP5.23
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.94
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chloro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chloro-1-benzothiophen-2-yl)methanone (CID 59604692) is [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chloro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chloro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chloro-1-benzothiophen-2-yl)methanone is Nc1ccc(-c2ccc3c(c2)CN(C(=O)c2sc4ccccc4c2Cl)CCO3)cn1.
What is the InChIKey of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chloro-1-benzothiophen-2-yl)methanone?
The InChIKey is NLCGPZCLWXPKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c24-21-17-3-1-2-4-19(17)30-22(21)23(28)27-9-10-29-18-7-5-14(11-16(18)13-27)15-6-8-20(25)26-12-15/h1-8,11-12H,9-10,13H2,(H2,25,26).
What are the key properties of [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chloro-1-benzothiophen-2-yl)methanone?
[7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chloro-1-benzothiophen-2-yl)methanone has a molecular weight of 435.94 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(6-amino-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-chloro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 59604692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).